First principles study of structural, elastic and electronic properties of ACY3 (A = Al, In and Tl)

被引：8

作者：

Medkour, Y. ^{[2
]}

Roumili, A. ^{[3
]}

Maouche, D. ^{[1
]}

Reffas, M. ^{[2
]}

Saoudi, A. ^{[2
]}

机构：

[1] Univ Setif, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria

[2] Univ Setif, Fac Sci, Dept Phys, Setif 19000, Algeria

[3] Univ Setif, LESIMS, Setif 19000, Algeria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 47卷 / 04期

关键词：

Ab initio calculations; Ternary carbides; Elastic constants; PEROVSKITE SUPERCONDUCTOR MGCNI3; ASNMG3; EXCHANGE; SBNMG3; CASTEP;

D O I：

10.1016/j.commatsci.2009.11.031

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structural, elastic and electronic properties of ACY(3) (A = Al, In and Tl) were investigated by means of pseudopotential plane wave method (PP-PW). Our calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. Predicted single crystal elastic constants show a weak dependence on the substitution of Al by In or Tl atoms. Also polycrystalline elastic moduli (B, G, E, v and A) were deduced and compared to those of related antiperovskite compounds. From the BIG ratio, we have observed that these compounds can be classified as brittle materials. The band structure shows a metallic character, the conductivity is mostly governed by the Y d states. Hybridization states along Y-C atoms and Y-A atoms show respectively a mixture of ionic-covalent and pure ionic bonding in the charge density maps. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：973 / 976

页数：4

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