Ab initio study of structural phase stability and elastic properties of ScSb and YSb under pressure effect

被引：67

作者：

Bouhemadou, A. ^{[1
]}

Khenata, R.

机构：

[1] Univ Setif, Dept Phys, Fac Sci, Setif 19000, Algeria

[2] Univ Mascara, Dept Technol, LPQ3M, Mascara 29000, Algeria

来源：

PHYSICS LETTERS A | 2007年 / 362卷 / 5-6期

关键词：

ScSb and YSb; ab initio calculation; FP-APW plus lo; structural properties; phase transition; elastic constants;

D O I：

10.1016/j.physleta.2006.10.054

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A theoretical studies of structural, elastic and high pressure properties in MSb (M = Sc, Y) are performed, using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The equilibrium lattice constant and the bulk modulus agree well with the experiments. The pressures at which these compounds undergo structural phase transition from NaCl (B1) to CsCl (B2) phase were found to be in good agreement with the available experimental data. We have determined the elastic constants C-11, C-12 and C-44 at zero pressure in both B1 and B2 structures, which have not been established neither experimentally nor theoretically. Further, we have also calculated the pressure dependence of the elastic constants. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：476 / 479

页数：4

共 19 条

[1]

Blaha P, 2001, WIEN2K AUGMENTED PLA

[2]

Born M., 1956, Theory of Crystal Lattices, P120

[3] Metallic CsI at pressures of up to 220 gigapascals [J].

Eremets, MI ;

Shimizu, K ;

Kobayashi, TC ;

Amaya, K .

SCIENCE, 1998, 281 (5381) :1333-1335

[4] Structural and electronic properties of matlockite MFX (M=Sr, Ba, Pb; X=Cl, Br, I) compounds [J].

Hassan, FE ;

Akbarzadeh, H ;

Hashemifar, SJ ;

Mokhtari, A .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2004, 65 (11) :1871-1878

[5] Theoretical study of structural and electronic properties of CaFI [J].

Hassan, FE ;

Akbarzadeh, H ;

Hashemifar, SJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (20) :3329-3337

[6] Structural phase transition of ScSb and YSb with a NaCl-type structure at high pressures [J].

Hayashi, J ;

Shirotani, I ;

Hirano, K ;

Ishimatsu, N ;

Shimomura, O ;

Kikegawa, T .

SOLID STATE COMMUNICATIONS, 2003, 125 (10) :543-546

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[8] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[9] Efficient linearization of the augmented plane-wave method -: art. no. 195134 [J].

Madsen, GKH ;

Blaha, P ;

Schwarz, K ;

Sjöstedt, E ;

Nordström, L .

PHYSICAL REVIEW B, 2001, 64 (19)

[10] PRESSURE-DEPENDENCE OF THE ELASTIC-MODULI IN ALUMINUM-RICH AL-LI COMPOUNDS [J].

MEHL, MJ .

PHYSICAL REVIEW B, 1993, 47 (05) :2493-2500

← 1 2 →