Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides

被引：12

作者：

de Paiva, R.

Nogueira, R. A.

Alves, J. L. A.

机构：

[1] Univ Fed Minas Gerais, Dept Fis, BR-30123970 Belo Horizonte, MG, Brazil

[2] Univ Fed Sao Joao Del Rei, DCNAT, BR-36301160 Sao Joao Del Rei, MG, Brazil

来源：

BRAZILIAN JOURNAL OF PHYSICS | 2006年 / 36卷 / 2A期

关键词：

electronic structures; 4d-transition-metal nitrides; first-principles;

D O I：

10.1590/S0103-97332006000300064

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane-wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states are reported, and trends are discussed.

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收藏

页码：470 / 473

页数：4

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