Nb原子链的结构稳定性和电子结构

H. Shen, N. Cai, Y. Wen, Z. Z. Zhu, 文玉华
{"title":"Nb原子链的结构稳定性和电子结构","authors":"H. Shen, N. Cai, Y. Wen, Z. Z. Zhu, 文玉华","doi":"10.7498/aps.54.5362","DOIUrl":null,"url":null,"abstract":"The structural stabilities and electronic structures of Nb atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations show that niobium can form planarchains in linear-, zigzag-, dimer- and ladder-form one-dimensional structures. The most stable one among the studied structures are the zigzag-form linear chain, and all the other structures are metastable. The relative structural stabilit y, the electronic energy bands, the density of states and the charge densities a re discussed based on the ab initio calculations and the Jahn-Teller effects.","PeriodicalId":15741,"journal":{"name":"Journal of Fujian Normal University","volume":"42 1","pages":"5362-5366"},"PeriodicalIF":0.0000,"publicationDate":"2005-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Structural stability and electronic structures of Nb atomic chains\",\"authors\":\"H. Shen, N. Cai, Y. Wen, Z. Z. Zhu, 文玉华\",\"doi\":\"10.7498/aps.54.5362\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural stabilities and electronic structures of Nb atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations show that niobium can form planarchains in linear-, zigzag-, dimer- and ladder-form one-dimensional structures. The most stable one among the studied structures are the zigzag-form linear chain, and all the other structures are metastable. The relative structural stabilit y, the electronic energy bands, the density of states and the charge densities a re discussed based on the ab initio calculations and the Jahn-Teller effects.\",\"PeriodicalId\":15741,\"journal\":{\"name\":\"Journal of Fujian Normal University\",\"volume\":\"42 1\",\"pages\":\"5362-5366\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2005-11-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Fujian Normal University\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.7498/aps.54.5362\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Fujian Normal University","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.7498/aps.54.5362","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 3

摘要

采用基于密度泛函理论的第一性原理平面波伪势方法研究了铌原子链的结构稳定性和电子结构。计算结果表明,铌可以形成线性、锯齿状、二聚体和阶梯状的一维平古体结构。所研究的结构中,最稳定的是锯齿形线性链,其他结构都是亚稳的。基于从头计算和Jahn-Teller效应,讨论了相对结构稳定性、电子能带、态密度和电荷密度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural stability and electronic structures of Nb atomic chains
The structural stabilities and electronic structures of Nb atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations show that niobium can form planarchains in linear-, zigzag-, dimer- and ladder-form one-dimensional structures. The most stable one among the studied structures are the zigzag-form linear chain, and all the other structures are metastable. The relative structural stabilit y, the electronic energy bands, the density of states and the charge densities a re discussed based on the ab initio calculations and the Jahn-Teller effects.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信