Ab initio study of the structural and electronic properties of Nb2AlC
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- 作者：Ai-Jiao Xua ; xaj3270@126.com" class="auth_mail" title="E-mail the corresponding author ; Wen-Wu Zhonga ; Xin Zhangb
- 关键词：Nb2AlC ; Crystal structure ; Electronic structure ; Ab initio
- 刊名：Computational Condensed Matter
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：6
- 期：Complete
- 页码：1-4
- 全文大小：642 K
文摘
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The structural and electronic properties of Nb2AlC using ab initio calculations have been studied.
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The band structure indicates that Nb2AlC is an electronic conductor, and that the chemical bonding is anisotropic.
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TDOS and PDOS show a strong hybridization of Nb 4d and C 2p and a weak hybridization of N 4d and Al 3p.
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Strong Nbder="0" alt="single bond" data-inlimg="/entities/sbnd" src="/sd/grey_pxl.gif" class="glyphImg imgLazyJSB">
Cder="0" alt="single bond" data-inlimg="/entities/sbnd" src="/sd/grey_pxl.gif" class="glyphImg imgLazyJSB">
Nb covalent bond chains have been identified.