Structural and electronic properties of isostructural transition metal nitrides

被引：10
作者：
Sahnoun, M. [1 ]
Parlebas, J. C. [2 ]
Driz, M. [3 ]
Daul, C. [4 ]
机构：
[1] Univ Mascara, Fac Sci & Technol, DZ-29000 Mascara, Algeria
[2] CNRS ULP, IPCMS, UMR 7504, F-67034 Strasbourg 2, France
[3] Univ Djillali Liabes Sidi Bel Abbes, Appl Mat Lab, DZ-22000 Sidi Bel Abbes, Algeria
[4] Univ Fribourg, Dept Chim, CH-1700 Fribourg, Switzerland
来源：
PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 18期
关键词：
Transition metal nitrides; Full-potential linearized augmented; plane-wave method; Structural and electronic properties; ELECTRICAL-PROPERTIES; CRYSTAL-STRUCTURE; TANTALUM-NITRIDE; CARBIDES; FILMS; TIN; TITANIUM; VACANCY; CRN; TAN;
D O I：
10.1016/j.physb.2010.06.009
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structural and electronic properties of three isostructural transition metal nitrides VN, NbN and TaN have been calculated using the full-potential linearized augmented plane-wave method within a generalized gradient approximation scheme for the exchange-correlation potential. Perfect NaCl structures as well as lattices containing nitrogen vacancies (M4N3), and an hexagonal epsilon-M2N structure are considered. The trends are discussed and compared with available experimental and other theoretical results. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：3822 / 3825
页数：4
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