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

[11] Band-gap bowing calculation of SixSn1-x alloy [J].

Ferhat, M ;

Zaoui, A .

INFRARED PHYSICS & TECHNOLOGY, 2001, 42 (02) :81-85

[12] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS [J].

GIANNOZZI, P ;

DE GIRONCOLI, S ;

PAVONE, P ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 43 (09) :7231-7242

[13] Effect of pressure on optical phonon modes and transverse effective charges in GaN and AlN -: art. no. 035205 [J].

Goñi, AR ;

Siegle, H ;

Syassen, K ;

Thomsen, C ;

Wagner, JM .

PHYSICAL REVIEW B, 2001, 64 (03)

[14] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[15]

LEGO DO, 1982, PHYS REV B, V25, P3878

[16] PHASE-TRANSFORMATION OF BESE AND BETE TO THE NIAS STRUCTURE AT HIGH-PRESSURE [J].

LUO, H ;

GHANDEHARI, K ;

GREENE, RG ;

RUOFF, AL ;

TRAIL, SS ;

DISALVO, FJ .

PHYSICAL REVIEW B, 1995, 52 (10) :7058-7064

[17] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[18] Ground-state properties and high-pressure phase of beryllium chalcogenides BeSe, BeTe, and BeS [J].

Munoz, A ;

RodriguezHernandez, P ;

Mujica, A .

PHYSICAL REVIEW B, 1996, 54 (17) :11861-11864

[19] Electronic and structural properties of BeSe, BeTe, and BeS: Comparison between ab-initio theory and experiments [J].

Munoz, A ;

RodriguezHernandez, P ;

Mujica, A .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1996, 198 (01) :439-446

[20] The compressibility of media under extreme pressures [J].

Murnaghan, FD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 :244-247

← 1 2 3 4 →