Structural and thermodynamic properties of antiperovskite SbNMg3

被引：18

作者：

Belaroussi, T. ^{[2
]}

Amrani, B. ^{[1
]}

Benmessabih, T. ^{[1
,2
]}

Iles, N. ^{[1
]}

Hamdache, F. ^{[2
]}

机构：

[1] Ctr Univ Mascara, Dept Phys, Mascara 29000, Algeria

[2] USTO, Lab Phys Plasmas & Mat Conducteurs & Leurs Applic, Dept Phys, Fac Sci, Oran 31000, Algeria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 43卷 / 04期

关键词：

FP-LAPW; Thermodynamic properties; SbNMg3; Quasi-harmonic Debye model;

D O I：

10.1016/j.commatsci.2008.02.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The full potential augmented plane wave plus local orbital (FP-LAPW + lo) method using the generalized-gradient approximation within the framework of density functional theory is applied to the study of the lattice constant, bulk modulus, pressure derivative of the bulk modulus and elastic constants of antiperovskite semiconductor SbNMg3. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole pressure range from 0 to 30 GPa and temperature range from 0 to 1200 K. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：938 / 942

页数：5

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