{"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}
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.