Electronic and structural properties of transition metal mono nitrides

被引：0
|
作者：
Ojha, Poonam [1 ]
Rakshit, Bipul [1 ]
Pagare, G. [2 ]
Sanyal, Sankar P. [1 ]
机构：
[1] Barkatullah Univ, Dept Phys, Bhopal 462026, India
[2] Govt MLB Girls PG Coll, Bhopal, India
来源：
INDIAN JOURNAL OF PURE & APPLIED PHYSICS | 2008年 / 46卷 / 06期
关键词：
ab-initio calculations; atoms electronic structural calculation; electronic properties; structural properties;
D O I：
暂无
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic and elastic properties of rock-salt structured nitrides, namely TiN and VN have been studied using ab-initio pseudopotential scheme and local density approximation. Both the compounds show metallic behaviour, with a large gap between occupied and unoccupied states. The mechanical and the elastic properties show excellent agreement with experimental results and well compared with other theoretical results because of the inclusion of partial core correction in the present calculation.
引用
收藏
页码：375 / 377
页数：3
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