First-principles study of structural, elastic, electronic and lattice dynamic properties of AsxPyN1-x-yB quaternary alloys

被引：2

作者：

Ghebouli, B. ^{[1
]}

Ghebouli, M. A. ^{[2
]}

Fatmi, M. ^{[3
]}

Ahmed, S. I. ^{[4
]}

机构：

[1] Univ Ferhat Abbas, LESIMS, Setif 19000, Algeria

[2] Ctr Univ, Dept Phys, Bordj Bou Arreridj 34000, Algeria

[3] Univ Ferhat Abbas, LP3M, Setif 19000, Algeria

[4] Ain Shams Univ, Dept Phys, Fac Sci, Caire, Egypt

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 48卷 / 01期

关键词：

Electronic structure; Optical properties; Lattice matched and mismatched alloys; Pseudopotential calculations; GROWTH; BP; SEMICONDUCTORS; CONSTANTS; GAN; BN;

D O I：

10.1016/j.commatsci.2009.12.008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Information on the energy band gaps, the lattice parameters and the lattice matching to available substrates is a prerequisite for many practical applications. A pseudopotential plane-wave method as implemented in the ABINIT code is used to the AsxPyN1-x-yB quaternary alloys lattice matched to BP substrate to predict their energy band gaps and lattice dynamic properties. The range of compositions for which the alloy is lattice matched to BP is determined. Very good agreement is obtained between the calculated values and the available experimental data. The compositional dependence of direct and indirect band gaps has been investigated. We study the variation of elastic constants, the optical phonon frequencies (omega(TO) and (omega(LO)), the high-frequency dielectric coefficient epsilon(infinity) and the born effective charge Z(center dot) with P concentration. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：94 / 100

页数：7

共 40 条

[1]

*ABINIT, ABINIT COMP COD COMM

[2] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].