Pseudopotential study of barium chalcogenides under hydrostatic pressure

被引：8

作者：

Benamrani, A. ^{[1
]}

Kassali, K. ^{[1
]}

Bouamama, Kh. ^{[1
]}

机构：

[1] Ferhat Abbas Univ, Dept Phys, Lab Optoelect & Composants, Setif 19000, Algeria

来源：

HIGH PRESSURE RESEARCH | 2010年 / 30卷 / 01期

关键词：

ab initio calculation; lattice dynamics; phonons; high pressure; BaSe; BaS; BaTe; BAND-OVERLAP METALLIZATION; ELASTIC PROPERTIES; AB-INITIO; ELECTRONIC-STRUCTURE; PHASE-TRANSITION; BASE; APPROXIMATION; STATE;

D O I：

10.1080/08957950903461301

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present first-principles calculations within the pseudo-potential plane wave method in the local density approximation (LDA) and the generalised gradient approximation so as to study the structural properties of BaX (X=S, Se and Te) in both NaCl and CsCl structures. The elastic, vibrational properties and lattice dynamics are calculated with the LDA and the density functional perturbation theory. The pressure dependence of the structural, vibrational and lattice dynamics has been investigated by varying the volume. A good agreement is obtained between our calculation and the available experimental and theoretical data.

引用

页码：207 / 218

页数：12

共 43 条

[1]

[Anonymous], HDB PHYS, DOI DOI 10.1007/978-3-642-99531-6-1

[2]

[Anonymous], 1988, International series of monographs on physics

[3] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].

BARONI, S ;

GIANNOZZI, P ;

TESTA, A .

PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864

[4] Ab initio calculations in the virtual-crystal approximation of the structural and the elastic properties of BeSxSe1-x alloys under high pressure [J].

Bouamama, K ;

Daoud, K ;

Kassali, K .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2005, 13 (07) :1153-1162

[5] High-pressure calculations of the elastic properties of ZnSxSe1-x alloy in the virtual-crystal approximation [J].

Bouamama, K ;

Lebgaa, N ;

Kassali, K .

HIGH PRESSURE RESEARCH, 2005, 25 (03) :217-225

[6] Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides [J].

Bouhemadou, A. ;

Khenata, R. ;

Zegrar, F. ;

Sahnoun, M. ;

Baltache, H. ;

Reshak, A. H. .

COMPUTATIONAL MATERIALS SCIENCE, 2006, 38 (02) :263-270

[7] Ab initio phonon dispersions of wurtzite AlN, GaN, and InN [J].

Bungaro, C ;

Rapcewicz, K ;

Bernholc, J .

PHYSICAL REVIEW B, 2000, 61 (10) :6720-6725

[8] BAND-OVERLAP METALLIZATION OF BAS, BASE, AND BATE [J].

CARLSSON, AE ;

WILKINS, JW .

PHYSICAL REVIEW B, 1984, 29 (10) :5836-5839

[9] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[10] The dielectric constant of barium mono-chalcogenides and their improved band gap results [J].

Dadsetani, M. ;

Pourghazi, A. .

OPTICS COMMUNICATIONS, 2006, 266 (02) :562-564

← 1 2 3 4 5 →