Elastic properties and electronic structures of 4d-and 5d-transition metal mononitrides

被引：111

作者：

Chen, W.

Jiang, J. Z. ^{[1
]}

机构：

[1] Zhejiang Univ, Int Ctr New Struct Mat, Hangzhou 310027, Zhejiang, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 499卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Transition metal alloys and compounds; Elasticity; Electronic properties; Phase transitions; MECHANICAL-PROPERTIES; HAFNIUM NITRIDE; THIN-FILMS; AB-INITIO; STABILITY; MEDIA; GAS;

D O I：

10.1016/j.jallcom.2010.03.176

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Elastic properties and electronic structures of 4d-transition metal mononitrides (ZrN, NbN, MoN, TcN, RuN, RhN, PdN, and AgN) and 5d-transition metal mononitrides (HfN, TaN, WN, ReN, OsN, IrN, PtN, and AuN) with both rocksalt and zinc-blende structures have been investigated by first-principles calculations. Lattice constants, bulk moduli, band structures and cohesive energies are obtained. The trends of lattice constants, cohesive energies and electronic properties as a function of the number of d electrons are revealed. The relationships of cohesive energies as a function of unit-cell volume and the transition pressures of zinc-blende-to-rocksalt phase transformations are also discussed. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：243 / 254

页数：12

共 45 条

[1] Thermodynamic ground states of platinum metal nitrides [J].