Ab-initio study of electronic structure and thermodynamic properties of aurates BaAu2O4 and SrAu2O4

被引：2

作者：

Jezierski, Andrzej ^{[1
]}

Kaczkowski, Jakub ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Mol Phys, M Smoluchowskiego 17, PL-60179 Poznan, Poland

来源：

SOLID STATE COMMUNICATIONS | 2016年 / 229卷

关键词：

Semiconductors; Crystal structure; Electronic band structure; Thermodynamic properties; TOTAL-ENERGY CALCULATIONS; HIGH-PRESSURE SYNTHESIS; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; PB2PTO4; VERSION; GIBBS2;

D O I：

10.1016/j.ssc.2015.12.010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using ab-initio the Full-Potential Local Orbital minimum basis (FPLO) and Vienna Simulation Package (VASP) methods in the framework of the local density functional theory within the generalized gradient approximation (GGA) the band structure and thermodynamic properties of aurates BaAu2O4, SrAu2O4 and BaSrAu2O4 have been studied. Ab-inito calculations have shown that these systems are semiconductors with the gap between 1.42 and 1.65 eV. The values of gaps decrease with the increase of the volume. The thermodynamic parameters (bulk modulus and Debye temperature) are calculated in the quasi-harmonic Debye-Grtineisen model. Both ab-initio methods give the similar results. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：10 / 15

页数：6

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