Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

被引：13

作者：

Chang, Jing ^{[1
]}

Chen, Xiang-Rong ^{[1
,2
]}

Cheng, Yan ^{[1
]}

Zhu, Jun ^{[1
]}

机构：

[1] Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 02期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; Elastic properties; Thermodynamic properties; Alloy; OPTICAL BAND-GAP; TETRAHEDRAL SEMICONDUCTOR LIZNN; ELECTRONIC-STRUCTURE; AB-INITIO; LIMGX X; CONSTANTS; CRYSTALS; GROWTH; SOLIDS; MGO;

D O I：

10.1016/j.physb.2009.09.059

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure LiZnN under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The pressure and temperature dependences of the elastic modulus of the filled tetrahedral compounds LiZnN are presented. The calculated results are in excellent agreement with the available experimental data and other theoretical results. Finally, the thermodynamic properties of the zinc-blende structure LiZnN are predicted by using the quasi-harmonic Debye model., the heat capacity C-v, the thermal expansion alpha and the Gruneisen parameter gamma on pressure P and temperature T are also obtained successfully in the ranges of 0-100 GPa and 0-2000 K. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：529 / 533

页数：5

共 31 条

[1] GIBBS:: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model [J].

Blanco, MA ;

Francisco, E ;

Luaña, V .

COMPUTER PHYSICS COMMUNICATIONS, 2004, 158 (01) :57-72

[2]

Blanco MA, 1996, J MOL STRUC-THEOCHEM, V368, P245, DOI 10.1016/S0166-1280(96)90571-0

[3] First-principles studies of pressure dependence of elastic and electronic properties in filled tetrahedral semiconductors LiMgX (X = N, P, and As) [J].

Bouhemadou, A. ;

Khenata, R. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2007, 68 (04) :549-555

[4] Prediction study of elastic properties under pressure effect for filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs [J].

Bouhemadou, A. ;

Khenata, R. ;

Zerarga, F. .

SOLID STATE COMMUNICATIONS, 2007, 141 (05) :288-291

[5] Phase transition and elastic constants of CaO from first-principle calculations [J].

Deng, Ye ;

Jia, Ou-He ;

Chen, Xiang-Rong ;

Zhu, Jun .

PHYSICA B-CONDENSED MATTER, 2007, 392 (1-2) :229-232

[6] Atomistic simulation of SrF2 polymorphs -: art. no. 094107 [J].

Francisco, E ;

Blanco, MA ;

Sanjurjo, G .

PHYSICAL REVIEW B, 2001, 63 (09)

[7] Phonons in a strained hexagonal GaN-AlN superlattice [J].

Gleize, J ;

Demangeot, F ;

Frandon, J ;

Renucci, MA ;

Widmann, F ;

Daudin, B .

APPLIED PHYSICS LETTERS, 1999, 74 (05) :703-705

[8] Optical properties of the filled tetrahedral semiconductors LiZnX (X = N, P, and As) [J].

Kalarasse, F. ;

Bennecer, B. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2006, 67 (08) :1850-1857

[9] Optical properties of the filled tetrahedral semiconductors LiMgX (X = N, P and As) [J].

Kalarasse, F. ;

Bennecer, B. ;

Mellouki, A. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (31) :7237-7247

[10] Structural and elastic properties of the filled tetrahedral semiconductors LiZnX (X = N, P, and As) [J].

Kalarasse, F ;

Bennecer, B .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2006, 67 (04) :846-850

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