First principles calculations of the ground state properties and structural phase transformation in ZrN

被引：13

作者：

Salguero, L. A.

Mancera, L.

Rodriguez, J. A.

Takeuchi, N.

机构：

[1] Univ Nacl Colombia, Dept Phys, Condensed Phys Matter Grp, Bogota, Colombia

[2] Tech Univ Chemnitz, Inst Phys, Chemnitz, Germany

[3] Univ Nacl Autonoma Mexico, Ctr Ciencias Mat Condensada, Ensenada 22800, Baja California, Mexico

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 08期

关键词：

D O I：

10.1002/pssb.200541013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have studied the structural an electronic properties of ZrN using the Full Potential Linearized Augmented Plane Waves (FPLAPW) method. Four different crystal structures were considered in our study: cubic NaCl, cubic CsCl, wurtzite and zincblende. Rocksalt is the calculated ground state structure, but our calculations predict a phase transformation from NaCl to a CsCl structure at high pressure. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1808 / 1812

页数：5

共 18 条

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