First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic

被引：40

作者：

Boudali, A. ^{[1
]}

Khodja, M. Driss ^{[1
]}

Amrani, B. ^{[2
]}

Bourbie, D. ^{[3
]}

Amara, K. ^{[1
]}

Abada, A. ^{[1
]}

机构：

[1] Ctr Univ Saida Dr Moulay Tahar, Lab Etudes Phys Chim, Saida 20000, Algeria

[2] Ctr Univ Mascara, Dept Phys, Inst Sci & Technol, Mascara 29000, Algeria

[3] Univ Oran Senia, Lab Sci Mat Condensee, Oran 31000, Algeria

来源：

PHYSICS LETTERS A | 2009年 / 373卷 / 8-9期

关键词：

FP-LAPW; Thermodynamic properties; Quasi-harmonic Debye model; 110 DEGREES K; STRONTIUM-TITANATE; PHASE-TRANSITION; SIMULATION; DYNAMICS; SCATTERING; SOLIDS; MGF2;

D O I：

10.1016/j.physleta.2008.12.017

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this Letter, we study the structural, elastic and electronic properties of perovskite semiconductor SrTiO3 using two different methods: the full-potential linearized augmented plane wave (FP-L-APW) method and the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have evaluated the ground state quantities such as lattice parameter, bulk modulus and its pressure derivative as well as the elastic constants. Also, we have presented the results of the band structure, densities of states and charge densities. These results were in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound we have analyzed the thermodynamic properties such as thermal expansion coefficient, and specific heats in the whole pressure range from 0 to 20 GPa and temperature range from 0 to 1200 K. (C) 2008 Published by Elsevier B.V.

引用

页码：879 / 884

页数：6

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