The first principles study on boron bismuth compound

被引：25

作者：

Deligoz, Engin ^{[1
]}

Colakoglu, Kemal ^{[1
]}

Oztekin Ciftci, Yasemin ^{[1
]}

Ozisik, Haci ^{[1
]}

机构：

[1] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 39卷 / 03期

关键词：

elastic constants; lattice dynamics; band structure; BBi; ab initio calculation;

D O I：

10.1016/j.commatsci.2006.08.004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density approximation. For the first time, we have calculated Debye temperature, melting temperature, phase transition pressure, phonon dispersion curves, density of state, and pressure dependences of the second-order elastic constants (C-ij) for this hypothetical compound. Calculations on the other basic key properties, such as the lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with the other recent theoretical works. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：533 / 540

页数：8

共 47 条

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