Pressure effects on the phonon modes in beryllium chalcogenides

被引：25

作者：

Mameri, Z. ^{[2
]}

Zaoui, A. ^{[1
]}

Belabbes, A. ^{[2
]}

Ferhat, M. ^{[2
]}

机构：

[1] Univ Lille Nord France, Ecole Polytech Lille, LGCgE EA Lille 1 4515, F-59655 Villeneuve Dascq, France

[2] Univ Sci & Technol Oran, LEPM, Dept Phys, Oran 31000, Algeria

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2010年 / 123卷 / 01期

关键词：

Ab initio; Phonons; BeX; GROUND-STATE PROPERTIES; AB-INITIO CALCULATION; PHASE-TRANSFORMATION; BAND-GAP; BETE; BESE; SEMICONDUCTORS; DISPERSIONS; DYNAMICS; POINTS;

D O I：

10.1016/j.matchemphys.2010.04.037

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report first-principles calculations of the structural, lattice-dynamical and dielectric properties for zinc-blend beryllium chalcogenides: BeS, BeSe, and BeTe. The ground state properties, such as the lattice structure and bulk modulus, are calculated using a plane wave pseudopotential method within the density functional theory. A linear response approach is employed in order to derive the high-frequency dielectric constants, Born effective charges and phonon frequencies. Furthermore, the pressure dependence of phonon modes is also detailed. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：343 / 346

页数：4

共 34 条

[1] Correlation between the ionicity character and the heteropolar band gap in semiconductors [J].

Al-Douri, Y ;

Abid, H ;

Zaoui, A ;

Aourag, H .

PHYSICA B, 2001, 301 (3-4) :295-298

[2] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[3] Lattice dynamics study of bismuth III-V compounds [J].

Belabbes, A. ;

Zaoui, A. ;

Ferhat, M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (41)

[4]

BEUNETTO J, 1996, PHYS REV B, V53, P15417

[5] Dielectric functions and critical points of BexZn1-xTe alloys measured by spectroscopic ellipsometry [J].

Buckley, MR ;

Peiris, FC ;

Maksimov, O ;

Muñoz, M ;

Tamargo, MC .

APPLIED PHYSICS LETTERS, 2002, 81 (27) :5156-5158

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

CEPERLEY, DM ;

ALDER, BJ .

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

[7] TIGHT-BINDING CALCULATIONS OF VALENCE BANDS OF DIAMOND AND ZINCBLENDE CRYSTALS [J].

CHADI, DJ ;

COHEN, ML .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1975, 68 (01) :405-419

[8] ABINITIO CALCULATION OF PHONON DISPERSIONS IN II-VI-SEMICONDUCTORS [J].

DALCORSO, A ;

BARONI, S ;

RESTA, R ;

DEGIRONCOLI, S .

PHYSICAL REVIEW B, 1993, 47 (07) :3588-3592

[9]

Doyen-Lang S, 2002, PHYS STATUS SOLIDI B, V229, P563, DOI 10.1002/1521-3951(200201)229:1<563::AID-PSSB563>3.0.CO

[10]

2-G

← 1 2 3 4 →