Phase stability, electronic and elastic properties of ScN

被引：26

作者：

Feng, Wenxia ^{[1
]}

Cui, Shouxin ^{[1
]}

Hu, Haiquan ^{[1
]}

Zhang, Guiqing ^{[1
]}

Lv, Zengtao ^{[1
]}

Gong, Zizheng ^{[2
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[2] Beijing Inst Spacecraft Environm Engn, Beijing 100094, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 11期

关键词：

Phase transitions; Elasticity; Electronic properties; FP-LAPW; SINGLE-CRYSTAL; AB-INITIO; III-V; CONSTANTS; SCSB; TEMPERATURE; SCAS; NACL; YSB;

D O I：

10.1016/j.physb.2010.03.042

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural stability, electronic and elastic properties of ScN under high pressure were investigated by using full-potential linearized augmented plane-wave (FP-LAPW) method. Our calculations indicate that there exists a pressure-induced structural phase transformation from the ambient rock-salt (B1) phase to CsCl-type (B2) phase above 335 GPa. The origin of moderate high bulk modulus, mechanical and high melting point was analyzed by electronic properties. The variations of elastic constants (C-ij) with volume and pressure have been investigated. Moreover, the volume dependencies of Debye temperature, the longitudinal and transverse elastic wave velocities have been presented. Crown Copyright (C) 2010 Published by Elsevier B.V. All rights reserved.

引用

页码：2599 / 2603

页数：5

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