A first-principles study on the structural, elastic and electronic properties of AlCSc3 and AlNSc3

被引：11

作者：

Medkour, Y. ^{[3
]}

Roumili, A. ^{[2
]}

Maouche, D. ^{[1
]}

Saoudi, A. ^{[3
]}

机构：

[1] Univ Setif, Lab Developing New Mat & Their Characterizat, Setif, Algeria

[2] Univ Setif, LESIMS, Setif, Algeria

[3] Univ Setif, Fac Sci, Dept Phys, Setif, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 41-42期

关键词：

Ternary carbides; Ab initio calculations; Elastic constants; GENERALIZED-GRADIENT APPROXIMATION; EXCHANGE; BEHAVIOR; MGCNI3; ATOMS;

D O I：

10.1016/j.ssc.2009.07.003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present an ab initio study of the structural, elastic and electronic properties of the antiperovskite compounds AlCSc3 and AlNSc3. The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. Single-crystal elastic constants were calculated and the polycrystalline elastic moduli were estimated according to Voigt, Reuss and Hill's approximations. The band structure shows a metallic character of both compounds; strong hybridization between Sc d-C p (or N p) and Sc d-Al p states was observed from the partial density of states. A significant charge transfer from Al to C (or N) atoms was observed. Moreover, these compounds are bonded by a mixture of ionic-covalent bonding. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：1840 / 1842

页数：3

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