Thermodynamic, structural and electronic, properties of SnO2: By GGA and GGA plus trans-blaha-modified Becke-Johnson (TB-mBJ) calculation

被引：16

作者：

Bezzerrouk, M. A. ^{[1
]}

Hassan, M. ^{[1
]}

Baghdad, R. ^{[1
]}

Reguieg, S. ^{[1
]}

Bousmaha, M. ^{[1
]}

Kharroubi, B. ^{[1
]}

Bouhafs, B. ^{[2
]}

机构：

[1] Univ Ibn Khaldoun Tiaret, Fac Mat Sci, Engn Phys Lab, Tiaret 14000, Algeria

[2] Univ Djillali Liabes Sidi Bel Abbes, Modeling & Simulat Mat Sci Lab, Dept Phys, Bel Abbes, Algeria

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2015年 / 84卷

基金：

美国国家卫生研究院;

关键词：

SnO2; Ab initio calculations; DFT; GGA plus TB-mBJ; Thermodynamic properties; GENERALIZED GRADIENT APPROXIMATION; HIGH-PRESSURE PHASES; OPTICAL-PROPERTIES; BONDING PROPERTIES; CASSITERITE SNO2; AB-INITIO; 1ST-PRINCIPLES; BEHAVIOR; SOLIDS; FILMS;

D O I：

10.1016/j.spmi.2015.02.046

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this paper we have investigated the structural, electronic and thermodynamic properties of tin oxide (SnO2) using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package within the generalized gradient approximation (GGA) and GGA plus trans-blaha-modified Becke-Johnson (TB-mBJ) as the exchange correlation. From the electronic properties, SnO2 has a direct band gap in (Gamma-Gamma) direction with a value of 2.86 eV. The quasi-harmonic Debye model, using a set of total energy versus volume calculations is applied to study the thermal and vibrational effects. Temperature and pressure effects on the structural parameters, such as thermal expansion, heat capacities and Debye temperature are investigated from the non-equilibrium Gibbs function. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：80 / 90

页数：11

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