On the nature of the spin-polarized hole states in a quasi-two-dimensional GaMnAs ferromagn

版内有这方面的内容顺磁，意味进行non-spin polarized的计算，也就是ISPIN=1。

铁磁，意味进行spin-polarized的计算，ISPIN=2，而且每个磁性原子的初始磁矩设置为一样的值，也就是磁性原子的MAGMOM设置为一样的值。

对非磁性原子也可以设置成一样的非零值（与磁性原子的一样）或零，最后收敛的结果，非磁性原子的local磁矩很小，快接近0，很小的情况，很可能意味着真的是非磁性原子也会被极化而出现很小的local磁矩。

反铁磁，也意味着要进行spin-polarized的计算，ISPIN=2，这是需采用反铁磁的磁胞来进行计算，意味着此时计算所采用的晶胞不再是铁磁计算时的最小原胞。

比如对铁晶体的铁磁状态，你可以采用bcc的原胞来计算，但是在进行反铁磁的Fe计算，这是你需要采用sc的结构来计算，计算的晶胞中包括两个原子，你要设置一个原子的MAGMOM为正的，另一个原子的MAGMOM设置为负，但是它们的绝对值一样。

因此在进行反铁磁的计算时，应该确定好反铁磁的磁胞，以及磁序，要判断哪种磁序和磁胞是最可能的反铁磁状态，那只能是先做好各种可能的排列组合，然后分别计算这些可能组合的情况，最后比较它们的总能，总能最低的就是可能的磁序。

同样也可以与它们同铁磁或顺磁的进行比较。

了解到该材料究竟是铁磁的、还是顺磁或反铁磁的。

亚铁磁，也意味要进行spin-polarized的计算，ISPIN=2，与反铁磁的计算类似，不同的是原子正负磁矩的绝对值不是样大。

非共线的磁性，那需采用专门的non-collinear的来进行计算，除了要设置ISPIN，MAGMOM的设置还需要指定每个原子在x,y,z方向上的大小。

这种情况会复杂一些。

举个例子来说，对于Mn-Cu(001)c(2x2)这种体系，原胞里面有2个Mn原子，那么你直接让两个Mn原子的MAGMOM的绝对值一样，符号相反就可以了，再加上ISPIN=2。

INCAR各个参数是什么意思INCAR是决定how to do的文件限于能力，只对部分最基本的一些参数(>,没有这个标志的参数都是可以不出现的)详细说明，在这里只是简单介绍这些参数的设置，详细的问题在后文具体示例中展开。

部分可能会干扰VASP运行的参数在这里被刻意隐去了，需要的同学还是请查看VASP自带的帮助文档原文。

参数列表如下：>SYSTEM name of System任务的名字***>NWRITE verbosity write-flag (how much is written)输出内容详细程度0-3缺省2如果是做长时间动力学计算的话最好选0或1(首末步/每步核运动输出)据说也可以结合shell的tail或grep命令手动输出>ISTART startjob:restart选项0-3缺省0/1 for无/有前次计算的WAVECAR(波函数)1 'restart with constant energy cut-off'2 'restart with constant basis set'3 'full restart including wave function and charge prediction'ICHARG charge: 1-file 2-atom 10-const Default:if ISTART=0 2 else 0ISPIN spin polarized calculation (2-yes 1-no) default 2MAGMOM initial mag moment / atom Default NIONS*1INIWAV initial electr wf. : 0-lowe 1-randDefault 1 only used for start jobs (ISTART=0)IDIPOL calculate monopole/dipole and quadrupolecorrections1-3只计算第一/二/三晶矢方向适于slab的计算4全部计算尤其适于就算孤立分子>PREC precession: medium, high or low(VASP.4.5+ also: normal, accurate)Default: Medium VASP4.5+采用了优化的accurate来替代high,所以一般不推荐使用high。

在线说明书整理出来的非线性磁矩和自旋轨道耦以下是从VASP合的计算说明。

非线性磁矩计算：和CHGCAR文件。

1）计算非磁性基态产生WAVECAR）然后INCAR中加上2ISPIN=2文件和CHGCAR11 ！读取WAVECAR ICHARG=1 或LNONCOLLINEAR=.TRUE. MAGMOM=注意：①对于非线性磁矩计算，要在x, y 和 z方向分别加上磁矩，如MAGMOM = 1 0 0 0 1 0 ！表示第一个原子在x方向，第二个原子的y方向有磁矩②在任何时候，指定MAGMOM值的前提是ICHARG=2（没有WAVECAR和CHGCAR文件）或者ICHARG=1 或11（有WAVECAR和CHGCAR文件），但是前一步的计算是非磁性的（ISPIN=1）。

磁各向异性能（自旋轨道耦合）计算：注意： LSORBIT=.TRUE. 会自动打开LNONCOLLINEAR= .TRUE.选项，且自旋轨道计算只适用于PAW赝势，不适于超软赝势。

．自旋轨道耦合效应就意味着能量对磁矩的方向存在依赖，即存在磁各向异性能（MAE），所以要定义初始磁矩的方向。

如下：LSORBIT = .TRUE.SAXIS = s_x s_y s_z (quantisation axis for spin)默认值： SAXIS=(0+,0,1)，即x方向有正的无限小的磁矩，Z方向有磁矩。

要使初始的磁矩方向平行于选定方向，有以下两种方法：MAGMOM = x y z ! local magnetic moment in x,y,zSAXIS = 0 0 1 ! quantisation axis parallel to zorMAGMOM = 0 0 total_magnetic_moment ! local magnetic moment parallel to SAXIS （注意每个原子分别指定）SAXIS = x y z ! quantisation axis parallel to vector (x,y,z)，如 0 0 1两种方法原则上应该是等价的，但是实际上第二种方法更精确。

学有权保留并向国家主管部门或其指定机构送交论文的纸质版和电
子版，有权将学位论文用于非赢利目的的少量复制并允许论文进入学
校图书馆被查阅，有权将学位论文的内容编入有关数据库进行检索，
有权将学位论文的标题和摘要汇编出版。保密的学位论文在解密后适
用本规定。
本学位论文属于
１、保密（ ），在
年解密后适用本授权书。
银纳米线的电子和热学性质的理论研究
值吻合得很好，也证实了所采用的量子修正的Ｓｕｔｔｏｎ．Ｃｈｅｎ（ＱＳＣ）多体势的有 效性。 关键词：银纳米线；结构；磁性；熔化；从头计算；分子动力学模拟
ＩＩ
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Ｍｅｔａｌｌｉｃ ｎａｎｏｗｉｒｅｓ ｈａｖｅ ｂｅｅｎ ｉｎｔｅｎｓｉｖｅｌｙ ｓｔｕｄｉｅｄ ｂｅｃａｕｓｅ ｏｆ ｔｈｅ ｆｕｎｄａｍｅｎｔａｌ ｉｎｔｅｒｅｓｔｓ ｉｎ ｌｏｗ－ｄｉｍｅｎｓｉｏｎａｌ ｐｈｙｓｉｃｓ ａｎｄ ｔｈｅｉｒ ｔｅｃｈｎｏｌｏｇｉｃａｌ ａｐｐｌｉｃａｔｉｏｎｓ ａｓ ｍｏｌｅｃｕｌａｒ ｅｌｅｃｔｒｏｎｉｃ ｄｅｖｉｃｅｓ．Ｎａｎｏｗｉｒｅｓ ａｒｅ ｄｉｆｆｅｒｅｎｔ ｆｒｏｍ ｂｕｌｋ ｍａｔｅｒｉａｌｓ ａｓ ｗｅｌｌ ａｓ ａｔｏｍｓ， ｍｏｌｅｃｕｌｅｓ ｏｒ ｃｌｕｓｔｅｒｓ，ｗｈｉｃｈ ａｒｅ ｎｅｗ ｍｉｃｒｏｓｙｓｔｅｍｓ ｗｈｏｓｅ ｎｏｖｅｌ ｃｈａｒａｃｔｅｒｓ ａｒｅ ｗａｉｔｉｎｇ ｆｏｒ ｐｅｏｐｌｅ ｔｏ ｅｘｐｌｏｒｅ ａｎｄ ｄｉｓｃｏｖｅｒ．Ｒｅｃｅｎｔｌｙ，ｔｈｅ ｓｔｕｄｉｅｓ ｏｎ ｔｈｅ ｓｔｒｕｃｔｕｒｅｓ ａｎｄ ｅｌｅｃｔｒｏｎｉｃ ｐｒｏｐｅｒｔｉｅｓ ｏｆ ｍｅｔａｌｌｉｃ ａｔｏｍｉｃ ｃｈａｉｎｓ ｈａｖｅ ｂｅｃｏｍｅ ｏｎｅ ｏｆ ｔｈｅ ｈｏｔｓｐｏｔｓ ｉｎ ｔｈｅ ｎａｎｏｐｈｙｓｉｔｓ．Ｔｈｉｓ ｉｓ ｄｕｅ ｔｏ ｔｈｅ ｇｒｅａｔ ａｃｈｉｅｖｅｍｅｎｔｓ ｏｆ ｔｈｅ ｆａｂｒｉｃａｔｉｏｎ ｏｆ ｓｔａｂｌｅ ｇｏｌｄ ｍｏｎｏａｔｏｍｉｃ ｃｈａｉｎｓ ｓｕｓｐｅｎｄｅｄ ｂｅｔｗｅｅｎ ｔｗｏ ｇｏｌｄ ｅｌｅｃｔｒｏｄｅｓ ｉｎ ｌａｂｏｒａｔｏｒｉｅｓ ｂｙ ｔｗｏ ｒｅｓｅａｒｃｈ ｇｒｏｕｐｓ．Ｔｈｅｓｅ ｅｘｐｅｒｉｍｅｎｔｓ ｈａｖｅ ｂｅｅｎ ｃｏｎｓｉｄｅｒｅｄ ａｓ ｏｎｅ ｏｆ ｔｈｅ ｇｒｅａｔ ｓｔｅｐｓ ｉｎ ｔｈｅ ｌｏｗ ｄｉｍｅｎｓｉｏｎａｌ ｐｈｙｓｉｃｓ ａｎｄ ｎａｎｏｓｃｉｅｎｃｅ．Ｓｉｎｃｅ ｔｈｅｎ ｔｈｅｒｅ ｈａｖｅ ｂｅｅｎ ｔｒｅｍｅｎｄｏｕｓ ｉｎｔｅｒｅｓｔｓ ｉｎ ｌｏｗ－ｄｉｍｅｎｓｉｏｎａｌ ｎａｎｏｗｉｒｅｓ ｆｒｏｍ ｂｏｔｈ ｔｈｅ ｅｘｐｅｒｉｍｅｎｔａｌ ａｎｄ ｔｈｅｏｒｅｔｉｃａｌ

一、阅读理解1. 请认真阅读下列短文，并根据所读内容在文章后表格中的空格里填入一个最恰当的单词。

注意：请将答案写在答题卡上相应题号的横线上。

每个空格只填1个单词。

Anyone who’s ever made room for a big milestone of adult life----a job, a marriage, a move----has likely shoved a friendship to the side. After all, there is no contract locking us to the other person, as in marriage, and there are no blood bonds, as in family. We choose our friends, and our friends choose us. That’s a really distinctive attribute of friendships.But modern life can become so busy that people forget to keep choosing each other. That’s when friendships fade, and there’s reason to believe it’s happening more than ever. Loneliness is on the rise, and feeling lonely has been found to increase a person’s risk of dying early by 26%----and to be even worse for the body than obesity and air pollution. Loneliness damages health in many ways, particularly because it removes the safety net of social support. “When we perceive our world as threatening, that can be associated with an increase in heart rate and blood pressure.”The solution is simple: friendship. It helps protect the brain and body from stress, anxiety and depression. “Being around trusted others, in essence, signals safety and security,” says Holt-Lunstad. A study last year found that friendships are especially beneficial later in life. Having supportive friends in old age is a stronger predictor of well-being than family ties ----suggesting that the friends you pick may be at least as important as the family you’re born into.Easy as the fix may sound, it can be difficult to keep and make friends as an adult. But research suggests that you only need between four and five close pals. If you’ve ever had a good one, you know hat you’re looking for. “The expectations of friends, once you have a mature understanding of friendship, don’t really change across the life course,” Rawlins says. “People want their close friends to be someone they can talk to and someone they can depend upon.”If you’re trying to fill a dried-up friendship pool, start by looking inward. Think back to how you met some of your very favorite friends.V olunteering on a political campaign or in a favorite spin class? Playing in a band? “Friendships are always about something,” says Rawlins. Common passions help people bond at a personal level, and they bridge people of different ages and life experiences.Whatever you’re into, someone else is too. Let your passion guide you toward people. V olunteer, for example, take a new course or join a committee at your community centers. If you like yoga, start going to classes regularly. Fellow dog lovers tend to gather at dog runs. Using apps and social media----like Facebook to find a local book club----is also a good way to find easy-going folks.Once you meet a potential future friend, then comes the scary part: inviting them to do something. “Y ou do have to put yourself out there,” says Janice McCabe, associate professor of sociology at Dartmouth College and a friendship researcher. “There’s a chance that the person will say no. But there’s also the chance they’ll say yes, and something really great could happen.”The process takes time, and you may experience false starts. Not everyone will want to put in the effort necessary to be a good friend.It’s never too late to start being a better pal. The work you put into friendships----both new and old --- will be well worth it for your health and happiness.文章大意：本文是一篇说明文。

1.2 隧道磁致电阻（TMR）效应
在前面所提到的磁致电阻效应最早是在 Fe/Cr/Fe 三明治结构或者这种磁性多 层膜结构中观察到的， 然而, 于 1975 年, M. Julliere[7]在 Phys. Lett 上的一篇文 章里首次报导了一种所谓的隧道磁致电阻效应, 在铁磁体/绝缘层/铁磁体中, 发 现在两铁磁体磁化方向平行和反平行时隧道结的电阻存在着差异, 并给出了如 下的磁致电阻公式：
La0.67 Sr0.33 MnO3 / SrTiO3 / La0.67 Sr0.33 MnO3 组成的隧道结中发现了高达 83%的
TMR, 而且在室温下, 也有较大的 TMR。隧道磁致电阻效应也有很好的应用前 景。 隧道巨磁电阻结比较容易制成电子器件, 所需的饱和外磁场较小(几十到几 百高斯), 有着较高的室温磁电阻值, 这些都使得它能很快地投入到应用之中, 在 IBM 等公司中, 由隧道磁电阻效应制作的感应磁头和磁存储器件等已经投入了 市场。 在 FM/I/FM 隧道结中, 隧道磁致电阻效应很强烈地取决于两铁磁层的磁化 方向的排列, 这与磁性多层膜中的巨磁电阻（GMR）效应在现象上有类似之处, 都是属于自旋极化电子输运过程, 但是两者的机制是不同的。巨磁电阻效应是源 于铁磁/非磁界面和铁磁体内部的自旋相关散射过程, 而隧道磁阻效应来自于自 旋相关的隧道过程。 在 GMR 的输运过程中, 由于 s 电子的有效质量要远小于 d 电子的有效质量, 所以 s 电子在总电流中占据了主要作用，而在隧穿过程中, 由 于隧穿主要在费米面附近发生, 而 d 电子在费米面附近的电子数要远大于 s 电子 在费米面附近的电子数, 所以 d 电子对于隧穿电导也起到了重要的贡献。
1
第一章
绪论
TMR
G 2 PP G 1 PP

Unit 4 The Nature of Scientific Reasoning1．Evidence for ArgumentsRead the following evidence and write down the arguments they are supporting: Argument: ________________________1)It is absolutely impossible for Copernicus to go out and record the fact that theearth moves around the sun.2)It is impossible for Kepler to work out his laws by taking enough readings andthen squaring and cubing everything in sight.3)The Royal Society will not take the notebooks with recordings of one’s lifelongobservation.Answer: Science is not a large collection of facts.2．Context and Other Clues1)Meaning: clear or deep perception of a situationContext and clue: To be able to see things clearly requires a power of mind, such as imagination or creation.Word: insight2)Meaning: record by writingContext and clue: Like those writers, scientists do not just record what they see.Word: fix3)Meaning: the earlier stage ofContext and clue: A historian does not know how a scientist starts his discovery.In this sense, the word is usually used in its plural form.Word: beginnings4)Meaning: the outside qualitiesContext and clue: Things appear differently. Only by thinking hard, using metaphors or analogies, can a scientist find the likeness. Appearance refers to natural phenomenon.Word: appearance5)Meaning: rise as if with a jumpContext and clue: He suddenly had a wild imagination.Word: leap6)Meaning: search forContext and clue: Kepler tried to work out his laws by using metaphors.Word: feel for7)Meaning: powerfully, with strong persuasivenessContext and clue: This point has been explained clearly in a fable by Karl Popper.Word: forcefully8)Meaning: narratingContext and clue: The schoolbooks do not tell the whole story.Word: account9)Meaning: occur to one’s mindContext and clue: At the sight of the fall of an apple, Newton realized that the same force of gravity might go on reaching out beyond the earth.Word: strike10)Meaning: matchContext and clue: Newton had already found the likeness, for the two things went together.Word: agree3. Vocabulary studyFill in the blanks with appropriate words.1) A better understanding of these phenomena may completely alter our ________of the nature of the universe.2)However, even solid foods will pass down the tube with the aid of _______.3)To understand galaxy formation we would lik e to think of ______.4)The _______ of free immigration was magnificent, the reality inevitably less so. Answer: conception, gravity, gravitation, concept4. True or FalseRead the following statements and decide whether they are true or false. Write down T for True and F for False.1)The readers of Balzac and Zola think that the two writers are more honest thanother writers. _____2)Science should be based on experiments, so it is not imaginative. ____3)The purpose of this passage is to reveal to the readers the essentialcharacteristics of scientific thinking. _____4)The English bishops would not like to open Joanna Southcott’s box. ____5)It can be inferred from the passage that a scientist is more imaginative thanpeople of other professions.。

物理学作为一门独立的科学是在17世纪形成的。因 此，严格说来，无论是古希腊还是古中国都谈不 上有“物理学”，这主要是因为当时人们还不可 能自觉地、系统地运用实验方法，也不可能运用 严密的逻辑推理和数学工具进行科学的概括，使 之成为完整的知识体系。若以历史的和发展的眼 光来看，尽管在古代人类积累的物理知识尚停留 在对现象的观察、描述阶段，但它仍是物理学形 成和发展的先导，古代逐渐形成的对自然界中物 理现象的认识成为近代物理学发展的源泉。就世 界范围而论，古代物理知识的积累主要发生在古 代希腊、中国和阿拉伯等国家和地区。
四大发明(The four great inventions)
1.力学
我国古代力学知识源远流长，积累丰富。 • 早在2000多年以前的战国时期，在《墨经》中， 记述了墨翟(公元前478－前392)等哲学家对力学 方面的一些精辟见解。 • （1）给力作了定义：“力，刑之所以奋也。”， 表达了力是使人和物的“奋”即由静到动的根本 原因。 • （2）对杠杆原理进行了总结，指出:“相衡，则本 短标长。”说明了在称量重物时，要想与砝码平 衡，就要调整重臂“本”和权臂“标”，这一记 录比阿基米德早二百多年。
1. Mechanics
Ancient China has a long history of mechanical knowledge, accumulated rich. In the early 2000 years ago during the Warring States period, in 《Mojing 》, chronicles the Mo Di ( 478 before 392 BC ), philosopher on the mechanical aspects of some insights. ( 1) give this definition: " force, punishment is Fen also. " Expression of the force, is to make people and objects " Fen " from static to dynamic cause. ( 2) on the lever principle undertook summing up, pointed out: " to balance, the short scale length. " Description of the weighing load, and to counter balance boom, it is necessary to adjust " the right arm " and " standard ", the record of more than 200 years earlier than Archimedes.

就可以用ms算了
电子云分布算一下电子密度就可以了
可以用dmol和castep
如果要某个轨道的电子云，dmol算homo－lumo上下若干个轨道
castep算能带
最后那visulizer看电子云密度图就ok了
8、问：各位高手请教一下用demolJ计算分子轨道怎么看HUMO,LUMO图，其中的黄色蓝色代表什么啊，谢谢了
基本就安装成功了。(注意之处：不要用root安装它)。
7、问：我想对NaYF4的电子云分布进行模拟计算,请各位高手指点怎么计算??
如果有NaYF4的结构的话,请分享一下.
答：如果是晶体的话，可以找相关的文献看晶格常数和原子坐标，自己构建模型后计算
如果没有文献，可以上无机晶体结构数据库ICSD查询，如果查到，直接导出来
立这样的目录：mkdir /home/firefox/MaterialsStudio/License_Pack
接着按提示Enter。开始安装Licens_Pack了。
4）、下面把你所得到的licene文件msilic.lic拷贝到/home/firefox/MaterialsStudio/License_Pack/licenses目录中，并改名为
1）、指定你要Materials Studio安装到的目录，比如/home/firefox/MaterialsStudio
2）、下面就是指定你所需要安装的模块了，根据自己的需要选择，当然也可以全部选上
3）、然后指定你License_Pack所在的目录，我们假定也是放到/home/firefox/MaterialsStudio/License_Pack目录中，那么先建
了一些材料的晶体结构,你可以查询一下.

大自然启发的发明英语作文Nature's Ingenious Innovations: Inventions Inspired by the Natural World.Throughout history, nature has served as an inexhaustible source of inspiration for human ingenuity. From the earliest examples of biomimicry to modern-day technological advancements, the natural world has played a pivotal role in shaping the course of human innovation.Flight.One of the most iconic examples of nature-inspired invention is the airplane. The Wright brothers' pioneering flight in 1903 was heavily influenced by their observations of bird wings. The curvature of the wings, the aerodynamic shape, and the principles of lift and drag were all carefully studied and emulated in the design of their aircraft. Today, modern passenger jets continue to draw inspiration from the flight patterns of birds, resulting inimproved aerodynamics and fuel efficiency.Adhesion.Geckoes, with their remarkable ability to cling to smooth surfaces, have inspired the development of adhesive materials. The tiny hairs on their feet, called setae, have inspired the creation of synthetic adhesives that are lightweight, durable, and reusable. These gecko-inspired adhesives have applications in various fields, including robotics, medicine, and construction.Water Repellency.The lotus leaf, with its water-repellent properties, has been a source of inspiration for raincoats, tents, and other waterproof materials. The self-cleaning surface of the lotus leaf, where water droplets form spherical beads and roll off, has been replicated in nanostructured surfaces. These surfaces exhibit superhydrophobicity, making them highly resistant to water and dirt.Energy Generation.Solar panels are another example of nature-inspired invention. The ability of plants to convert sunlight into energy through photosynthesis has inspired the development of photovoltaic cells that convert solar energy into electricity. These cells are used in solar panels to generate clean and sustainable energy.Biomaterials.Nature offers a treasure trove of materials that have inspired the development of biomedical innovations. Collagen, a protein found in animal connective tissue, has been used to create artificial skin and blood vessels. Spider silk, known for its strength and elasticity, has inspired the development of biocompatible sutures and wound dressings.Drug Discovery.The natural world is a rich source of medicinalcompounds. Penicillin, one of the most important antibiotics, was discovered by observing the ability of a mold to inhibit the growth of bacteria. Aspirin, a widely used pain reliever, was inspired by the active ingredient in willow bark. Nature continues to provide valuable leads for the development of new drugs and therapies.Sustainable Design.Nature's principles of sustainability have inspired the development of eco-friendly and sustainable technologies. Wind turbines, inspired by the flight of birds, generate clean energy from the wind. Biodegradable materials, such as polylactic acid derived from corn starch, offer alternatives to traditional plastics.Conclusion.Nature's ingenious designs have played a profound role in shaping the course of human innovation. From the flight of airplanes to the development of water-repellent materials, the natural world has served as a constantsource of inspiration and guidance. By embracing the principles and lessons from nature, we can continue to create innovative and sustainable solutions for our planet and ourselves.。

Science &Technology Vision科技视界0引言电子的内禀特性包括两个方面,即电荷和自旋[1]。

长久以来,基于传统半导体电子学的半导体器件中,电子只是作为电荷的信息载体,完全没有考虑其自旋特性。

相反,基于传统磁电子学的磁电子器件只利用了电子的自旋特性,而没有涉及电子的电荷性。

由于巨磁阻效应的发现,利用电子自旋属性的自旋电子学于20世纪末兴起,它是半导体电子学和磁电子学的有机结合。

在自旋电子学中,电子电荷和自旋都作为信息的载体,因而此类电子材料的信息量(二维电子学)将极大提高。

相比于传统的半导体器件,它还具有低功耗、数据处理速度快、非易失性等特点。

电子材料的自旋极化率高,就可以产生高自旋极化的传导电子。

另外,此类材料的电阻率和半导体器件的电阻率极为接近。

因此,这类高自旋极化材料可以成为自旋半导体器件的自旋注入器。

目前已发现许多高自旋极化材料,如Heusler 合金结构的Fe 2CrGa [3],闪锌矿结构的CrSe 和CrAs [4],以及纤锌矿结构TmZn 15S 16(Tm=V,Cr,Mn)[5],岩盐型结构的CrCa 8Se 7[6]等。

这些材料的自旋极化几乎来源于过渡元素[7-8],而对含稀土元素的高自旋极化材料的研究很少[9]。

本文使用第一性原理方法[10],拟优化岩盐结构TmS 的几何结构,然后详细计算其磁电性能,并探讨其磁电性能的微观机制。

1物理模型及计算方法TmS 为岩盐结构,如图1所示,属等轴晶系,其中黄色离子为S 离子,绿色离子为Tm 离子。

由图1,S 排列成立方密堆,Tm 填充在S 构成的八面体空隙中,配位数为6。

本文先对TmS 的几何结构进行优化,然后再计算其自旋极化态密度。

本文所有的优化、计算都采用基于密度泛函的第一原理性程序包CASTEP 。

该模块利用平面波赝势方法,静电势只计算价电子的有效势,电子波函数通过平面波基组展开,电子间相互作用的交换和关联效应由广义梯度近似(GGA)进行校正,它是目前较为准确的电子结构计算方法。

小学上册英语第2单元真题(含答案)英语试题一、综合题(本题有50小题，每小题1分，共100分.每小题不选、错误，均不给分)1 What is the name of the famous landmark in Paris that is a museum?A. LouvreB. Musée d'OrsayC. Pompidou CenterD. Palais Garnier答案:A2 The lemur is native to _________ (马达加斯加).3 The boy plays the ________.4 My pet rabbit likes to ______ (跳).5 What is the capital of the United Arab Emirates?A. DubaiB. Abu DhabiC. SharjahD. Ajman6 I can use my toy ________ (玩具名称) to learn about teamwork.7 I like to ___ (play/read) stories.8 What do you call the sound a horse makes?A. NeighB. WhinnyC. GruntD. Roar9 The flowers are ___ (colorful/boring).10 She is a doctor, ______ (她是一名医生), diagnosing illnesses.11 The __________ (历史遗址) allow us to connect with the past.12 They _____ (are/is) my neighbors.13 They are riding their ______ (bikes) fast.14 I enjoy ________ in the summer.15 The main element found in diamonds is __________.16 The _____ (rain) is falling.17 The _____ (果实) develops after flowers bloom.18 A ________ (植物采集活动) can educate people.19 A puma is also known as a ______ (美洲狮).20 I saw a _______ (小骆驼) at the zoo yesterday.21 My aunt is a skilled __________ (设计师).22 I have a ___ of stickers. (sheet)23 The __________ is a famous area known for its scientific research.24 The gas that we breathe in is __________.25 I enjoy drawing ______ during art class.26 The _____ (train) is coming.27 What is the name of the famous painting by Leonardo da Vinci?A. The Starry NightB. The Mona LisaC. The Last SupperD. The Scream28 My dad works in an _____ (office).29 What do you call a large body of saltwater?A. LakeB. SeaC. OceanD. River30 I love to listen to ______ (音乐) while doing homework.31 A solution that contains more solute than it can dissolve is called ______.32 I want to learn how to ________ (做手工艺).33 My favorite plant is the ______ (仙人掌). It can survive in ______ (干燥的) places and doesn’t need much water.34 I like to volunteer at local ______ (慈善机构) to help those in need.35 The Sun rotates on its axis every ______ days.36 A _______ can be a climbing plant.37 Where do fish live?A. TreesB. MountainsC. WaterD. Land答案: C38 My sister loves __________ (动物) and wants to be a vet.39 My best friend is ____.40 The ________ was a famous leader in the fight for civil rights.41 I want to ________ (meet) new friends.42 affordable housing) addresses housing shortages. The ____43 We have a ______ (丰富的) variety of sports at school.44 An elephant has a long _______ to grab food.45 What do you call a group of people working together?A. TeamB. GroupC. ClubD. Class46 The dog is a loyal ________________ (宠物).47 The _______ (小梅花鹿) is spotted and graceful.48 My dog can ______ (翻滚) on command.49 The Earth's layers have different ______ characteristics.50 The __________ helps protect the earth from harmful solar radiation.51 The cheetah is the fastest _______ (动物) on land.52 What is the name of the famous ancient city in Italy known for its volcanic eruption?A. RomeB. PompeiiC. FlorenceD. Venice答案:B53 What is the capital of Portugal?A. LisbonB. PortoC. BragaD. Faro答案:A54 Certain plants are _____ (容易) to grow at home.55 What do we call the time of year when it gets very hot?A. WinterB. SpringC. SummerD. Autumn56 A ______ is a liquid that can dissolve a solute.57 The ice cream is ________ (很好吃).58 Planting flowers can attract _____ (鸟类).59 Many tourists visit the ________ (名胜古迹) every year.60 A __________ is the point at which an earthquake is felt.61 My dad is a __________ (医疗工作者).62 What do you call the part of the plant that absorbs water and nutrients?a. Stemb. Leafc. Rootd. Flower答案:c63 My aunt is a ______. She helps manage events.64 Listen “√”or “x”.(听录音，打钩或者画叉)65 The sun is _____ (shining/raining) today.66 The _____ (牛) provides milk.67 What is the term for a young sheep?A. PigletB. CalfC. LambD. Kid答案：C68 A chemical equation must be balanced to obey the law of _______.69 What is the opposite of "hot"?A. ColdB. WarmC. BoilingD. Spicy答案:A70 A __________ is a large body of saltwater. (海洋)71 What do we call the solid part of the Earth?A. AtmosphereB. HydrosphereC. LithosphereD. Biosphere答案: C72 The chemical formula for acetic acid is _______.73 The leaves are _____ in autumn. (falling)74 A tiger has beautiful _________ (条纹).75 The garden is ___. (growing)76 The chemical formula for holmium oxide is _____.77 The ability of a substance to change state is called _____.78 A manatee is known as a sea ______ (牛).79 ers have a sweet __________ (香味). Some flo80 The _____ (狐狸) has sharp senses and is very clever.81 What fruit is often red and can be used to make pies?A. BananaB. CherryC. MelonD. Grape82 The chemical formula for zinc chloride is _______.83 A __________ is a natural feature formed by the movement of tectonic plates. (山脉)84 He likes to play _______.85 A ______ is known for its agility.86 The clock is on the ___. (wall)87 Which animal is known for its ability to hop?A. DogB. RabbitC. CatD. Fish答案:B88 The Big Bang theory explains the ______ of the universe.89 We visit the ______ (博物馆) to learn about history.90 What do we call the act of raising animals for food?A. AgricultureB. HorticultureC. Animal HusbandryD. Gardening答案：C91 A _____ (植物标本) is preserved for study.92 It’s a sunny ___. (day)93 The ______ (生态环境) is changing worldwide.94 A __________ (长时间的照顾) is needed for a healthy garden.95 What is the largest mammal in the ocean?A. SharkB. WhaleC. DolphinD. Seal96 The law of conservation of mass states that mass cannot be _____ in a chemical reaction.97 The chemical formula for aluminum chloride is __________.98 The _____ (森林) is home to diverse plant life.99 Many gardeners share their __________ (经验和技巧) with others.100 An _______ reaction often produces gas and heat.。

普陀区2019学年第一学期高三英语质量调研英语试卷考生注意：1. 考试时间120分钟，试卷满分140分。

2. 本次考试设试卷和答题纸两部分。

所有答题必须涂（选择题）或写（非选择题）在答题纸上，做在试卷上一律不得分。

3. 答题前，务必在答题纸上填写准考证号和姓名，并将核对后的条形码贴在指定位置上, 在答题纸反面清楚地填写姓名。

I. Listening ComprehensionSection ADirections: In Section A, you will hear ten short conversations between two speakers. At the end of each conversation, a question will be asked about what was said. The conversations and the questions will be spoken only once. After you hear a conversation and the question about it, read the four possible answers on your paper, and decide which one is the best answer to the question you have heard.1. A. She is going to Thailand. B. She is going on vacation.C. She likes collecting postcards.D. She has traveled all over the world.2. A. To go out to have a cup of coffee. B. To enjoy the coffee in the office.C. To make a cup of coffee for him.D. To help him finish the program.3. A. In a civil court. B. In a cybercafé. C. At a sports club. D. At a theatre.4. A. Engineering. B. Geography. C. Math. D. Physics.5. A. 14:00. B. 17:00 C. 18:00. D: 19:00.6. A. The man will pick up Professor Rice at her office.B. The man didn’t expect his paper to be graded so soon.C. Professor Rice has given the man a very high grade.D. Professor Rice won’t see her student in her office.7. A. She had to be a liar sometimes. B. She is required to be slim.C. She had little chance for promotion.D. Her salary is not satisfactory.8. A. There was no park nearby.B. The woman hasn’t seen the film yet.C. The weather wasn’t ideal for a walk.D. It would be easier to go to the cinema.9. A. Dr. White comes from Greece.B. The woman couldn't understand Greek at all.C. The woman didn’t follow the professor’s explanation.D. Dr. White talked about the geography of Greece yesterday.10. A. It is more comfortable and convenient to take a bus.B. It is worth the money taking a plane to Vancouver.C. It is not always more expensive going by air.D. It is faster to go to Vancouver by bus.Section BDirections: In Section B, you will hear two short passages and one longer conversation, and you will be asked several questions on each of the passages and the conversation. The passages and the conversation will be read twice, but the questions will be spoken only once. When you hear a question, read the four possible answers on your paper and decide which one would be the best answer to the question you have heard.Questions 11 through 13 are based on the following passage.11. A. Babies have the ability to learn before birth.B. Newborn babies are influenced by mothers’ ability.C. Newborn babies can recognize the sounds of their mother.D. Babies only want food and to be kept warm and dry.12. A. By 18 months of age. B. By 6 months of age.C. By two years of age.D. By one year of age.13. A. They can recognize the different surroundings.B. They can identify the sounds of the mother tongue.C. They can imitate the sounds of the second language.D. They can differ the sounds of two different languages.Questions 14 through 16 are based on the following passage.14. A. To form an official league team. B. To join the Organization Earth.C. To win the world championship.D. To compete with Gree ce’s best teams.15. A. A luxurious life is no longer a dream.B. Life in the refugee camp is at times tense.C. The players care more about their racial identity.D. There are fewer fights between people of different races.16. A. Organization Earth is composed of refugees.B. The love for the football brings the refugees together.C. Greek government provides support for football training.D. Hope Refugee United has beaten the Greece’s best team.Questions 17 through 20 are based on the following conversation.17. A. A tourist guidebook. B. An annual traveler report.C. A travelling magazine.D. An airport ranking list.18. A. 3 weeks. B. 13 days. C. 31 hours. D. 3 hours.19. A. To illustrate the poor service.B. To state the cause of the delay.C. To praise the kindness of other passengers.D. To complain about the position of the Gate.20. A. They provide useless directions and services.B. They are completely indifferent to travelers’ needs.C. They are extremely caring a bout passengers’ safety.D. They provide the wrong address of the nearby hospital.II. Grammar and vocabularySection ADirections: After reading the passage below, fill in the blanks to make the passage coherent and grammatically correct. For the blanks with a given word, fill in each blank with the proper form of the given word; for the other blanks, use one word that best fits each blank.Surprise! A New PenguinA team of scientists in New Zealand recently came across the remains of a previously unknown species of , penguin—by mistake. The discovery of the Waitaha penguin species, which has been extinct for 500 years, is excitingnews for the scientific community ___1___ it gives new insight into how past extinction events can help shape thepresent environment.The researchers uncovered the Waitaha penguin remains while studying New Zealand’s rare yellow-eyedpenguin. The team wanted to investigate the effects ___2___ humans have had on the now endangered species. They studied centuries-old bones from ___3___ they thought were yellow-eyed penguins and compared them with the bones of modern yellow-eyed penguins. Surprisingly some of the bones were older than ___4___ (expect). Even more shockingly, the DNA in the bones indicated that they did not belong to yellow-eyed penguins. The scientists concluded that these very old bones ___5___ have belonged to a previously unknown species, which they named the Waitaha penguin.By studying the bones, scientists further concluded that the Waitaha penguin was once native ___6___ New Zealand. But after the settlement of humans on the island country, its population ___7___ (wipe) out.Based on the ages of the bones of both penguin species, the team discovered a gap in time between the disappearance of the Waitaha and the arrival of the yellow-eyed penguin. The time gap indicates that the extinction of the Waitaha penguin created the opportunity for the yellow-eyed penguin population ___8___ (migrate) to New Zealand.___9___ yellow-eyed penguins thrived （兴盛）in New Zealand for many years, that species now also faces extinction. The yellow-eyed penguin today is considered one of the world’s ___10___ (rare) species of penguin, with an estimated population of 7,000 that is now the focus of an extensive conservation effort in New Zealand.【答案】1. because/since/as2. that/ which3. what4. expected5. must6. to7. was wiped8. to migrate9. Though/ Although/While10. rarest【解析】本文是一篇说明文，介绍了科学家发现了已经灭绝了500年的怀塔哈企鹅物种以及这一发现的意义。

小学上册英语第6单元测验试卷(有答案)英语试题一、综合题(本题有100小题，每小题1分，共100分.每小题不选、错误，均不给分)1.My favorite subject is _____ (math/science).2.The garden is _______ (full) of vegetables.3.My favorite hobby is ______.4.War era was marked by the threat of ________ (核战争). The Cold5.What is the term for the study of ancient artifacts?A. ArchaeologyB. AnthropologyC. SociologyD. History答案:A6.Auroras occur near the poles due to interactions between solar wind and the _______.7. A _____ (植物网络) can connect enthusiasts globally.8.What is the name of the first manned mission to the moon?A. Apollo 11B. Gemini 12C. Mercury 7D. Voyager 1答案:A9.What do we call a young fish?A. FryB. FingerlingC. LarvaD. Pup10. A turtle is a slow _______ that carries its shell.11.What is the primary ingredient in guacamole?A. TomatoB. AvocadoC. OnionD. Pepper答案:B12.What do you call the clothing worn on your head?A. HatB. ShirtC. PantsD. Shoes13.What do we call the force that opposes motion?A. GravityB. FrictionC. TensionD. Compression14.What do we call a person who collects stamps?A. PhilatelistB. NumismatistC. CollectorD. Archivist15.What do we call a person who studies rocks?A. GeologistB. BiologistC. ArchaeologistD. Meteorologist16.What is the name of the famous American holiday celebrated on October 31?A. HalloweenB. ThanksgivingC. ChristmasD. New Year's Eve答案:A17.I want to _______ (学习) how to swim.18.What is the name of the fairy tale character who had a glass slipper?A. Sleeping BeautyB. CinderellaC. Snow WhiteD. Belle19.What is the main ingredient in cheese?A. MilkB. CreamC. YogurtD. Butter答案:A20.My friend has a very __________ (快乐的) nature.21.We can create a ________ project.22.I want to decorate my __________ (玩具名) with __________ (名词).23.What is the name of the place where animals live?A. ZooB. ParkC. FarmD. Aquarium答案:A24.What is the main purpose of a flag?A. DecorationB. Symbol of identityC. Indicator of weatherD. None of the above答案:B25.历史上，有许多________ (explorers) 冒险寻找新的土地。

受大自然启发的发明英语作文英文回答：Nature has always been an endless source of inspiration for human innovation and invention. From the first observation of birds in flight to the development of modern wind turbines, the natural world has played a pivotal role in shaping our technological advancements.Here are some specific examples of inventions that have been inspired by nature:Velcro: The hook-and-loop fastener was inspired by the tiny hooks on the burrs of plants.Acoustic panels: The sound-absorbing panels used in offices and music studios are modeled after the honeycomb structure of beehives.Water-repellent coatings: The lotus effect, a self-cleaning phenomenon observed in nature, has led to the development of water-repellent fabrics and surfaces.Wind turbines: The shape and design of wind turbine blades were inspired by the wings of birds.Supersonic aircraft: The sleek shape of the peregrine falcon has influenced the design of high-speed aircraft.Nature's solutions to common problems are often elegant and efficient, offering a wealth of inspiration for human ingenuity. As we continue to explore and learn from the natural world, we can expect even more groundbreaking inventions to emerge in the future.中文回答：大自然从来都是人类创新和发明的无穷灵感来源。

Question 1I want to calculate the zero point energy for my system in order to compare my theoretical results with experimental data.Firstly, I have performed the geometry optimization calculations for my system. And secondly, I want to calculate the normal mode of my system. I wonder if my INCAR listed below is right, and if this kind of calculation will change my geometry again.Thanks a lot!Start parameter for this Run:ISTART = 0ICHARG = 2INIWA V = 1Electronic Relaxation:ENCUT = 350ENAUG = 550PREC = AccurateIALGO = 38NELM = 60NELMIN = 4NELMDL = -5EDIFF = 1E-05NBANDS = 256GGA = 91VOSKOWN = 1Ionic Relaxation:EDIFFG = 1E-04NSW = 1 -------------------> Do NSW=1 and ISIF =2 make me optimize the geometry again? IBRION = 5ISIF = 2NFREE = 2DOS related values:SIGMA = 0.1ISMEAR = 1Spin polarized:ISPIN = 2no, if IBRION=5, no further geometry optimisation step is taken, the displacements of the atoms are just to determine the Hessian matrix.Please do not forget to set POTIM to a small value which ensures that the displacements are in the harmonic regimeQuestion 2:Hello Everyone,I am wondering how to calculate the zero point energy ? Or is it included in the total energy EO in the OUTCAR file ?Thank youFor a periodic system you need to calculate the phonon density of states. See the discussion here: http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.1543For an isolated molecule you need to do the vibrational analysis, just like any other quantum chemistry approach.Qustion 3:I would like to produce a phonon dispersion relation.Can someone give me some hints where to start how toproceed from the V ASP generated output.So far I have understood following:1. IBRION=5 in INCAR is needed, together with ISYM =0POTIM=0.03 (for example) and NSW=1.2. For accurate results I need a large supercell and many k-points,although I don't yet really understand why.3. A third party software, called "PHONON", seems to produce aphonon dispersion relation with V ASP, although this was with olderversions of VASP. Can V ASP version 4.6 do this without extra software?Thank you,Rob.You need a large supercell because the "direct method" can only resolve phonons of a wavelength that fit inside the supercell. These wavelengths of course vary a lot with the material. For the crystals I deal with (complex metal hydrides) cells of edge length of the order of 10 Ang are sufficiently large.You need accurate forces. I'm not convinced that you necessarily need many k-points, but then I usually converge my energies w.r.t. cutoff and k-points to sub-meV levels.IBRION=5 will allow you to calculate phonons at the gamma point only. There are standard integrals to go from these to the dispersion relations. (See, for example, Maradudin et al., "Theory of lattice dynamics in the harmonic approximation" in Solid State Physics Supplement3, Academic Press, New York, 1971.)Phonon, available (at a price) either as part of the Materials Design suite or directly as a binary from Krzysztof Parlinski (.pl/phonon/), does the full k-space integration for accurate properties.About the requirement of a large supercell, what I understand is that large supercells betterreproduce the interactions(particularly long range) than their smaller counterparts. I do not understand how it is related to wavelength of phonon without much elaboration possibly with some refs.You could try Parlinski, Li and Kawazoe, PRL 78 (1997) 4063. Though in my opinion it's not expressed very well there. The Phonon manual is better.The phonons are only accurate for all wavevectors within your zone if the interactions with regions outside your supercell are negligible.Thank you 'tjf' and 'bandy' for your comments.I still have some basic questions:1) When I use in my INCAR fileNSW = 1IBRION = 5POTIM = 0.05NFREE = 2ISYM = 0then is the corresponding output only in the OUTCAR file,or is there more elsewhere?2) I don't fully understand the related output in OUTCAR, neitheris it explained in the V ASP guide. The relevant parts of the OUTCAR,which I mostly do not understand, I have put here:http://surfion.snu.ac.kr/~lahaye/vasp/Also the corresponding INCAR and POSCAR files are there.For example, what do the numbers in the DYNMAT header mean:DYNMAT------1 32 312.0111 1 0.0500 0.0000 0.0000which corresponds tonumber-of-atomsmass-of-C-atomPOTIMThanks,Rob.the output lines areDYNMAT------number of atom types (1) , number of atoms (of each type) (32), number of degrees of freedom (3) atomic mass (es for each type)#of the degree of freedom (1), #of the displacement (1) , displacement stepwidth (x,y,z) (POTIM 0.0 0.0)admin wrote: ...the output lines areDYNMAT------number of atom types (1) , number of atoms (of each type) (32), number of degrees of freedom (3) atomic mass (es for each type)#of the degree of freedom (1), #of the displacement (1) , displacement stepwidth (x,y,z) (POTIM 0.0 0.0)and the rest of the lines? They differ from the TOTAL-FORCES given in the OUTCAR file...Question 4:Finally "try and error" i found the rigt SMASS>0 value for my bulk system. now temperature ossilations behave nicely around the specified tempereture. For those who have trouble with crazy temperature ossilations in Nose-Hover, i recommend to try SMASS values on a small system withless accuracy until you get the ONE.However at initial few steps temperature gets too high because of the un-corrected zero point energy, later it gets right if you have right SMASS value.my question is:do i need to do zero point energy corrections before i start a NTV kind MD.thanks for any comments.There is no zero point energy correction in classical dynamics. By definition, you are treating the nuclei classically.Also, zero point energy is unrelated to the thermostat. An initial increase in temperature could be due to an unrelaxed initial geometry, but it could not have anything to do with zero point energyQuestion 5Author Postminyork Wed Oct 24 2007, 06:31PMRegistered Member #862 Joined Sun Sep 10 2006, 01:27AM posts 11Hi everyone,I am trying to find out zero point energy.I calculated vibrational frequencies.The output looks like:1 f = 8.061567 THz 50.652321 2PiTHz 268.904932 cm-1 33.339974 meV / Y Z dx dy dz8.977990 6.624706 10.936994 0.006719 0.039428 -0.0101547.987944 9.674310 9.806018 0.413037 -0.343292 0.1972679.392611 10.883302 6.807745 -0.085214 -0.018862 0.0383229.508228 8.622771 5.958509 -0.029949 0.024147 0.0065058.899424 8.839951 11.853902 -0.042197 0.038273 -0.0906726.120948 11.197274 9.536179 -0.366692 0.283409 0.2845647.133821 10.473994 7.537471 0.239226 -0.169573 -0.49667511.121763 9.271581 11.061170 -0.036620 -0.013825 -0.012190What is the difference and which one shall we use?3.What is the difference betweenf= ....andf/i = ....shown as below:36 f = 0.013755 THz 0.086428 2PiTHz 0.458831 cm-1 0.056888 meVX Y Z dx dy dz8.977990 6.624706 10.936994 0.102093 0.019245 0.2578137.987944 9.674310 9.806018 0.132338 0.029261 0.2551579.392611 10.883302 6.807745 0.118728 -0.000978 0.2402359.508228 8.622771 5.958509 0.078889 -0.005243 0.2474388.899424 8.839951 11.853902 0.139986 0.023439 0.2494086.120948 11.197274 9.536179 0.154355 0.057985 0.2689587.133821 10.473994 7.537471 0.119275 0.034302 0.26004111.121763 9.271581 11.061170 0.139385 -0.010396 0.22898210.227230 10.075736 8.974636 0.130896 -0.005854 0.2337238.100989 7.451218 8.851565 0.093099 0.023918 0.2637607.236704 8.224175 6.683469 0.080405 0.029705 0.27017911.212837 7.045694 10.155996 0.100642 -0.014724 0.23570410.325511 7.861288 8.082347 0.091520 -0.010373 0.24036337 f/i= 0.093217 THz 0.585702 2PiTHz 3.109395 cm-1 0.385516 meVX Y Z dx dy dz8.977990 6.624706 10.936994 0.239070 0.236352 0.0527027.987944 9.674310 9.806018 0.199454 0.185082 -0.057749Thanks,Back to topadmin Thu Oct 25 2007, 10:28AMposts 18331) please look at the corresponding eigenvectors of the respective modes to find out the character.2) the f/i are imaginary frequencies (either due to a translational shift of the unit cell or the complete molecule, or due to the softening of a mode due to phase transition or at a transition state)Back to topminyork Fri Oct 26 2007, 08:29PMRegistered Member #862 Joined: Sun Sep 10 2006, 01:27AMposts 11Thanks,There is another problem:The default value for POTIM is 0.015A.How to decide the choice of POTIM is proper for a system? For example, what will the proper choice of POTIM for transition metals.Back to toptsemi Mon Feb 08 2010, 08:20PMRegistered Member #2854 Joined: Mon Mar 09 2009, 02:38PM Location: Golden Colorado USA posts 16Hello,When calculation vibrational frequencies, I get an output similar to the above posted one.It seems that the vibrational frequency of each atom is listed. How does one extract the vibrational frequency of the system?Thank youBack to topforsdan Mon Feb 08 2010, 08:30PMRegistered Member #647 Joined: Mon Apr 24 2006, 11:07AM Location: Gothenburg, Sweden The vibrational frequencies given are the phonon modes at the gamma point. These modes are collective and are not for the individual atoms. Just look at the eigenvectors to confirm this.What do you mean by that you want to extract the vibration frequency of the system? The frequencies are already given. If you want the zero-point energy just sum up the different energy contribution from all modes. Please elaborate on what you're after.posts 280Best regards,/DanQuestion 6:Author Post againsmile Sat Apr 21 2007, 04:08AMRegistered Member #202 Joined Tue Jun 14 2005, 04:15PM posts 6Hi all,I'm a new user of V ASP.These days, I try to calculate zero point energy of H2 molecule.I made an INCAR file as followings,SYSTEM = H2ISMEAR = 0SIGMA = 0.01ISIF = 1ISPIN = 2PREC = AccurateNSW = 5IBRION = 5ENCUT = 875VOSKOWN =1NFREE = 2POTIM = 0.02IALGO =48GGA = PEEDIFF = 1E-5Is there any problem in this? And where I can find the zero-point energy? Thanks,Back to toplcyin Mon Apr 23 2007, 01:48PMRegistered Seemly, your INCAR settings are right, and you can find the ZPE in the OUTCAR file, which looks like this:Member #109 Joined: Fri Mar 18 2005, 08:07AMposts 301 f = 130.237331 THz 818.305288 2PiTHz 4344.249631 cm-1 538.618501 meVBack to topadmin Wed May 02 2007, 02:07PMposts 1833please note that H is treated as a classical particle by V ASP, though it is so light that it should be treated as a quantum particle.[ Edited Wed May 02 2007, 02:08PM ][ Edited Wed May 02 2007, 02:09PM ]Question 7:Author Post pavel Tue Sep 25 2007, 04:45PMRegistered Member #923 Joined Tue Oct 17 2006, 04:08PM Location: Karlsruhe, Germanyposts 16I tried to calculate the dissociation energy of H2 using PAW_GGA potential for H (version 07Jul1998) using the following INCAR files:SYSTEM = isolated H2 moleculeISMEAR = 2SIGMA = 0.2ENCUT = 450NPAR = 4GGA = 91ISPIN = 1IALGO = 48LREAL = .FALSE.NSIM = 4NSW = 20IBRION = 2POTIM = 0.3NELMIN = 4EDIFF = 1E-2EDIFFG = 1E-4andSYSTEM = isolated H atomISMEAR = 2SIGMA = 0.001ENCUT = 450NPAR = 4GGA = 91ISPIN = 1IALGO = 48LREAL = .FALSE.NSIM = 4NSW = 20IBRION = 2POTIM = 0.3NELMIN = 4EDIFF = 1E-2EDIFFG = 1E-4I have got a dissociation energy about 6.7 eV, while experimental value isabout 4.52 eV.Then I realized that I have forgotten spin. I recalculated both values with spin,but the dissociation energy changed only in the forth digit after comma.What could be the reason for this discrepancy?Back to topojwang Tue Sep 25 2007, 05:19PMAre you sure you know what you're doing? If I understand you correctly, theRegistered Member #19 Joined: Mon Sep 20 2004, 09:54AMposts 7process you're trying to calculate isH2 --> H + H6.7 ev --> 1.1188ev + 1.1188 eVComes to about 4.5 eV or close enough. In you case you are trying to compute the free energy of H2 and not the dissociation energy!Back to toppavel Wed Sep 26 2007, 11:56AMRegistered Member #923 Joined: Tue Oct 17 2006, 04:08PM Location: Karlsruhe, Germanyposts 16Dear Ojwang,Certainly, I must be wrong and I am trying to understand where.The value of 6.7 eV I have got as a difference between the energy of two free hydrogen atoms and the energy of a molecule. You are right, it should be called formation energy, not dissociation energy. But then dissociation energy defined as the energy necessary to separate H2 molecule should be higher as the height of the activation barrier should be added to the formation energy. However it is lower (4.5 eV). Something is still wrong with my understanding.Could you also explain what is 1.1188 eV?Back to topradny Wed Oct 17 2007, 07:54AMRegistered Member #230 Joined: Wed Jun 15 2005, 01:34AMposts 2There are two ways of doing the calculations.1. Calculate the energies of H2 and H+H in the same box seperately and then calculate the B. energy as E(H2) - E(H+H), or2. Calculate the energies of H2 and H in the same box seperately and calculate the energy from E(H2) - 2E(H).For large systems these two ways of calculating the b. energetics are not the same.Back to topFranky Wed Oct 17 2007, 01:08PMRegistered Member #629 Joined: Mon Apr 10 2006, 03:05PMposts 33Dear Pavel,please switch on spinpolarization for the isolated atom using:ISPIN = 2If you say you did so and the binding energy didnt change, something is very wrong !The total energy of the H-Atom changes by 1 eV after turning on spinpol.,so the binding energy changes by 2 eV !{ E_total(H2) - 2*E_total(H; Spin) = E_binding ~ - 4.6eV}@radny:I would be very worried if the calculation using on H-atom per cell results in a different total energy than 0.5*E_total(H+H) using a cell that is twice asbig as the first on containing two seperated H-atoms!If you use the same setup as for one H-atom per cell, you might want to think about changing the occupation numbers manually for the 2 H-atoms. Otherwise, youare not calculation the total energy of two individual H-atoms!Back to topyzt102Wed Nov 21 2007, 12:41AMRegistered Member #1937 Joined: Wed Nov 21 2007, 12:17AMposts 3I calculate the energy for a sigle H and it comes out to about -0.9eV. How did you guys got 1.1188eV, Here is my INCARSYSTEM = Hydrogen absoptionLWA VE = .F.LCHARG = .FALSE.ISMEAR = 0SIGMA = 0.1IALGO = 48LPLANE=.TRUE.#NPAR = 2#NSIM = 2ENCUT=500 eVNELMIN = 6 ! do a minimum of ten electronic stepsEDIFF = 1E-6 ! default accuracy for electronic groundstateEDIFFG = -0.02 ! tolerance for ionsNSW = 0 ! 80 ionic steps should doSMASS=0.5IBRION = 3POTIM=0.05ISPIN=2MAGMOM=1Back to topFranky Thu Nov 22 2007, 10:27AMRegistered Member #629 Joined: Mon Apr 10 2006, 03:05PMposts 33I used this INCAR: System = H-Atom GGA = 91PREC = High LREAL = .FALSE. ENCUT = 520 ENAUG = 1000 ISPIN = 2 NBANDS = 4 ISMEAR = 0 SIGMA = 0.10 ALGO = Normal NSW = 0NELM = 60 EDIFF = 1E-7K point: AutomaticGamma1 1 10 0 0POSCAR:cubic H110.0 0.0 0.00.0 10.0 0.00.0 0.0 10.01cartesian0.0 0.0 0.0Back to topFranky Thu Nov 22 2007, 10:29AMRegistered Member #629 Joined: Mon Apr 10 2006, 03:05PMposts 33OUTPUT:FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)---------------------------------------------------free energy TOTEN = -1.120607 eVenergy without entropy= -1.120607 energy(sigma->0) = -1.120607Back to topwlyim Sun Nov 25 2007, 06:35PMRegistered Member #422 Joined: Fri Sep 23 2005, 05:17PM Location: Singaporeposts 5Dear all,I used PAW-PBE for hydrogen (planewave cutoff = 500 eV, charge density cutoff = 800eV) and the calculated bond dissociation of H2 was 4.54 eV. The trick is among the occupation of the atomic species. Try to use "ISMEAR = -2", "SIGMA = 0.0", and "FERWE" and "FERDO" tags. This trick is also crucial to get correct BDE's for other diatomics.Back to topFranky Mon Nov 26 2007, 10:09AMRegistered Member #629 Using FERWE and FERDO to choose a magnetic groundstate is crucial for certain atoms (see manual).But not for hydrogen since there is only 1 electron.Joined: Mon Apr 10 2006, 03:05PMposts 33For H2 it is certainly not an issue because of the unpolarized groundstate. The H2 / H results (atleast mine) are independent of the ISMEAR tag with an appropriate SIGMA. The crucial point is to closely watch the occ. numbers being: up=1 0 0 ... down=0 0 0 ... for H.ISMEAR = 0 and SIGMA = 0.1 was sufficient to accieve this.And of course to do convergence tests using different ISMEAR and SIGMA.By the way, in order to compare your results to the exp. value (~4.52eV) you have to include zero point vibration of H2.These weaken the theo. bond by ~0.27eV !Back to topwlyim Tue Nov 27 2007, 02:41PMRegistered Member #422 Joined: Fri Sep 23 2005, 05:17PM Location: Singaporeposts 5Hi all,I am sorry that my previous reply may be confusing. Anyway, for some cases, like Cl atom, it is crucial to check the occupation and "SMEAR=-2" can help.Referring to Pavel's question, I have tried to reproduce the results. To calculate the dissociation energy of H2, H2 should be calculated using spin-unpolarized, while a spin-polarized calculation for the H atom.It should be mentioned that using spin-polarized calculation for H2 with smearing, it would run into a wrong electronic state (both spin up) and the hydrogen atoms will be separated. I and my co-worker have experienced this before, no matter what kind of basis set and functional. So, one has to check the electronic occupation very carefully when using open-shell calculation for H2. If I understand Pavel correctly, Pavel got a dissociation energy of 0.000x eV, which was a consequence of the open-shell H2 I mentioned.。

全硼富勒烯B40: —个超原子结构（英文）王佳于天荣高阳王志刚Institute of Atomic and Molecular Physics，Jilin University Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University)本文利用第一性原理计算，发现B,。

表现出超原子特性，不仅有IS, IP, ID, 1F 超原子轨道，还有2S, 2P，2D和2F超原子轨道.由于B,。

的2F壳层是部分占据，因此添加6个电子到B4上将导致一个满占据壳层的超原子结构.核独立化学位移的计算结果显示B/的电子离域性比B,。

高.本工作开创了一个硼富勒烯家族中超原子物理新视角.Zhigang Wang wangzgl978@hc)tmai 1 •*****************.,ZhigangWangeefrom the College of Physics, Jilin University in 2001 and his PhD degree from the Institute of Atomic and Molecular Physics, Jilin University in 2006，under the supervision of Prof. Shoufu Pan. He joined the Institute of Atomic and Molecular Physics, Jilin University in 2011 as a ful 1 professor. His research interests are focused on the interactions in complex molecular systems.Jia Wang was born in 1990. Currently, she is a PhD candidate in Prof. Zhigang Wang' s group at the Institute of Atomic and Molecular Physics, Jilin University. Her current research direction is the spin polarization effect of p electrons.017基金：supported by the National Natural Science Foundation of China (11674123)All-boron fullerene B40:a superatomic structureJia Wang Tianrong Yu Yang Gao Zhigang Wang Institute of Atomic and Molecular Physics，Jilin University;Abstract：By means of the first-principles calculations, we reveal that B10presents superatomic properties. Tt not only has superatomic IS, IP, ID and 1 F orbitals, but also hassuperatomic orbitals 2S，2P，2D and 2F. The superatomic 2E orbital of B10is partially occupied, thus adding six electrons to the cluster leads to a superatomic structure of fully occupied shells. The computed nucleus-independent chemical shift valuessuggest that the B.|06' is of higher electron delocal ization than B40itself. Our workopens up a new perspective for the superatomic physics in boron fullerene family. Keyword：boron fullerene; superatom; electronic structure; first-principles;017The all-boron fullerene B10，discovered in 2014，has greatly enriched the chemistry of boron and may lead to the development of new boron-based nanomaterials[1]• Subsequently，the stabilities and electronic properties of endohedral metal complexes of Behave also been investigated[2 - 4]. Among the clusters with various sizes, those deeme d “superatoms” exhibit enhanced stabilities due to the electronicshell closing[5]. Many superatomic structures，such as C60[6]，Al13[7]，Na10[8]and Au20[9]，have been experimentally confirmed. Recently, the Au32goldfullerene was revealed to have lSIPIDIFelectronic configuration, thus making asuperat()m[10, 11]. Similarly, as a hollow cage structure, is Biofullerene also a superatom?Answering this question is crucial for us to understand the stabilities of B10and its derivatives, ancl explore their potential applications.In this work, by means of density functional theory (DFT) computations [12], we carefully analyzed the nature of electronic structure of the al 1 -boron fullereneBto. Our calculations reveal that the neutral Bjofullcrcnc is a superatom with partially occupied 2E shell. However, by adding six electrons or removing eight electrons, a superatom can be formed withfully occupied shells. In addition, B,o ancl B.10with fully occupied shells are highlyaromatic as indicated by the negative nucleus-independent chemical shift (NICS) values at the cage center.The geometric structure of B 10was fully optimized using generalized gradientapproximation (GGA) functional Perdew-Burke-Ernzerhof (PBE) [13]and hybridfunctionals PBEO[14], B3LYP[15, 16]and HSE06[17, 18]with 6-31G*basis sets[19], and the relative energies between different electronic states were listed in Table SI in Supplementary information (ST) . The charged species of B.l0, namely, B 40and B 40, were also optimized at PBE0/6-31G 氺level. Frequency analyses were performed eit the same level of theory to characterize the nature of the stationary points. Both B 40and B,10are true local minima, but B w with fully occupied shell is a high order saddlepoint. Following the imaginary modes of B 40leads to the true local minimum withoutfull-filled shell. The optimized geometries from different functionals are rather similar, and we only discuss the computational results from PBEO because it has been tested extensively in previous works and found to be suitable for boron clusters[1， 20 - 22]. To investigate the electron delocalization or aromaticity of B 40and itscharged species, we calculated NTCS (in ppm) [23, 24]at the cage centers of the optimized geometries of the empty cage molecules using the gauge-independent atomic orbital (GIAO) method[25]- The verification of Bmusing PBEO/6-3ll+G*level is shown in Table S2 in SI. All computations are carried out using the Gaussian09 package[26]. Our calculations show that the ground state of R,o fullerene (D 2d ) is non-spin-polarizedsinglet, with the low and high energy molecular orbitals (MOs) displayed in Figs 1, 2，respectively. Among the low-energy MOs, a double-occupied MO 7ai (marked by black) resembles an s-like atomic orbital, thus we call it the IS superatomic orbital (that is, molecular orbital) for B 10, and the specific orbital composition analyses aredescribed in the following. This IS orbital is followed by three p-likc atomic orbitals, namely, the 6b 2ancl lie MOs (denoted by red)，which are actually the IPsuperatomic orbitals of B 40. Then, there are five d —like orbitals, namely, 5b h 12e ，8a,and 7b 2 (marked by blue)，which are the ID superatomic orbitals for B,,o fullerene.What follows are the seven f-like orbitals, 13e, 5a 2, 9a b 8b 2and 15c (marked by pink) ,which are essentially the IF superatomic orbitals of B 10fullerene. The symmetry andenergy level diagram of these orbitals clearly show the IS, IP, ID and IF electronic shells of the B 40cage.Figure 1 Low-energy MOs of B40fullerene at the PBEO level of theory. IS, IP, ID and IF represent superatomic MOs of B40fullerene. The MOs marked by black, red, blue and pink represent the IS, IP, ID and IF superatomic orbitals, respectively, while other MOs are given in gray.The MOs lower than 7alare contributed to Is atomic orbitals of boron atoms and arc not given.Figure 2 High-energy MOs of B40fullerene at the PBEO level of theory. 2S, 2P， 2D and 2F represent superatomic MOs of B40fullcrcnc, respec-tively. The superatomic MOs indicated by green and red are double-occupied MOs, while those indicated by orange and blue are unoccupied MOs.The MOs at higher energy levels are much more complex. With increasing energy levels, the MOs were characterized with higher angular momentum (Fig. 2) . For example, the MO 12atis s-like，and is called superatomic orbital 2S. Similarly, we can easily recognize three 2P superatomic orbitals (19e and 1 lb2) and five 2D superatomicorbitals (9bi, 22e，lSa^and 14b2) . However, the 2F superatomic orbitals split intotwo sets, the four double-occupied MOs (24e， 9a2and 16aJ and the three unoccupiedMOs (15b2and 26e)，with a substantial gap. The large splitting reflects the breaking of spherical symmetry, hence there is a hiatus in the spherical levels [27]. Compared to the IS, IP, ID, IF superatomic orbitals, the MOs energies of 2S, 2P, 2D and 2F are more dispersed, because some high singular momentum superatomic orbitals 1G, III, II (see Fig. SI) and other o bond orbitals are inserted among these energy levels. Combined with previous research of chemical bonding in all-boron fullerenes[l], we summarized superatomic configurations for 1 (S) 1 (P) 1 (D) 1 (F) and 2 (S) 2 (P) 2 (D) 2 (F) . Superatomic orbitals 1G, 1H and IT are also constituted by o bond.Moreover, unlike the C60，the B10is an electron-deficient structure, which may bebecause it is not a complete sphere, so there are 16 o bond orbitals that cannot beclearly classified as superatomic orbitals. Recently, the report of U@B.|Oindicatesthat the2S, 2P, 2D and 2F of B40are respectively bonding with U~7s, U~7p, U~6d and U~5f to form a closed-shell superatomic structurc[28]. Considering symmetric combination of orbitals, this further proves that although superatomic shells 2F are not fully filled, they can also be classified according to the atomic orbitals,highlighting the B40has a superatom feature. In addition, similar to previous researchthat[U@C28] [29]，U@C28[30]， U@A U14[31]，Th@Agi4[32]arc superatom, their outerspherical clusters arc also superatoms.Furthermore, we analyzed the composition of these superatomic orbitals for Biofullerene (Fig. 3) . For the superatomic orbitals IS, the contribution of 2s atomic orbitals of boron atoms in B40fullerene is 84. 99%, and that of 2p is 10.32%. Three IP superatomic orbitals mainly originate from the contributions of 2s shell of boron atoms, with contributions from 82%to 85%for 2s and from 9%to 12%for 2p. For five ID and seven IE superatomic orbitals, the 2s contributions are 59%-79%and 41%-63%，while the 2p contributions are 18%~35%and 34%^54%, respectively. In contrast, the 2S, 2P, 2D and 2F superatomic orbitals are primarily derived from the 2p contributions.In summary, the contribution from boron atoms "2s orbitals in Biofullerene gradually decreases, while that from 2p gradually increases from IS tolF. Furthermore, the superatomic orbitals that “principal quantum number” is 2 mainly originate from the 2p atomic orbitals of boron atoms in Biofullerene.Figure 3 Contribution of superatomic orbitals for B40fullerene. Blue represents the contribution of 2s atomic orbitals and red denotes the contribution of 2p atomic orbitals. The values in figure are the con-tribution percentage for 2s.In order to further demonstrate that Biofullerene is a superatomic structure, we added or removed electrons from the neutral B 40fullerene to form the full-shell electronicstructure.As shown in Fig. 2, the lowest unoccupied molecular orbital (IXMO)，IXMO+1 and LUMO+2 of B,,o are three unoccupied 2F superatomic orbitals, thus we added sixelectrons to the neutral B 10to form Bj 0. As expected, our computations show that B 40is a closed-shell singlet state, and of a fully occupied electronic shells (Fig. 4; the other superatomic orbitals of B 40are provided inFig. S2) . Moreover, the 2F shell of the neutral B.,o is only occupied by eight electrons,and removing this eight electrons leads to B 10. We can also obtain a closed-shellsinglet state and its superatomic shells are fully occupied, as shown in Figs S3, S4. However, note that this B,o with full shell is not a local minimum, and thesuperatomic shell of the true local minimum for B 40i s not full-filled shown in FigsS5, S6. Aromaticity plays an important role in determining the stability of a spherical cluster[33, 34]. To probe the electron delocalization of neutral and charged B.10species, we calculated the NICS values at their cage centers. The NICSvalue calculated at the GIAO-PBEO/6-31 l+G^level of theory for neutral B 40is-41. 8 ppm and for B 4ois _63. 4 ppm. And the value for B 40with fully occupied electronic shellsis-71.0 ppm (shown in Table S2)，while that for ground state of Bio is 4. 1 ppm. Thus, the neutral B 10， Bi O and full-shell Bi O are aromatic, especially B,o and B 10with fullyoccupied shells are highly aromatic. Interestingly, the true local minimum of B l0is nonaromatic, which suggests that aromaticity determines the stability of the electronic structure and it is not the sole factor for cluster stability. Figure 4 Higher MOs energy diagrams for the ground state of B40at PBEO. We investigated the electronic structure of B 40fullerene using first-principlesmethods with different pure and hybrid functionals. Our results clearly show that Biofullcrcnc possesses supcratomic properties and its electronic configuration contains lSIPIDlEwhich mainly originate from 2s atomic orbitals of boron atoms. Biofullerene also contains more complex high angular momentum superatomic orbitals 2S ， 2P ， 2D and 2F, whose orbital compositions are primarily contributed by2p shell. Research of Bioshows that adding six electrons to B 10fullcrcnc can form a stable fullshell superatomic structure. The N1CS values show that the closed-shell superatomic structures B,o and B 10have higher aromaticity and electron delocalization than neutralB,o . It is well known that the valence electrons of carbon fullerene are sphybridized,such as C 60，and similarly, the valence electrons of boron arc also sphybridizcd[35].It is particularly important that, after C 60， B 10is the second non-metal lie cagemolecule discovered by experiment. Moreover, the C 60superatomic orbitals arecontributed to the pzelectrons of carbon atom[6, 36]，which can be used scalarharmonics[37]. Unl ike C6(), boron forms cluster bonds by both s and p orbitals, which requires the use of tensor surface harmonics[38,39]. Analogous to C60, B10is widely used in metalloborospherenes[2, 40]or as hydrogenstorage materials[41]. Furthermore, as superatom, because B40is highly robust and dynamically stable at high temperatures[1], so it may bring outburst of density of states and has potential applications in high-temperature superconductivity[42]•Tabic 1NICS (in ppm) at the cage centers of B40and its ions -puted at the GIA0-PBE/6-311+G*and GIAO-PBEO/6-311+G*levels of theory based on the PBE0/6-31G*structuresAuthor contributionsWang J and Yu T contributed equally to this work. Wang Z proposed the project;Wang J calculated and analyzed the results. All authors contributed to the general discussion.Conflict of interestThe authors declare that they have no conflict of interest. Supplementary informationSuperatomic orbitals energy diagrams are available in the online version of the paper.Zhai HJ，Zhao YF，Li WL，et al. Observation of an all-boronfullerene.Nat Chem， 2014， 447:727-731[2]Jin P，Hou Q，Tang C，et al. 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