Vibrational, elastic properties and sound velocities of ZnGa2O4 spinel

被引：7
|
作者：
Kushwaha, A. K. [1 ]
机构：
[1] KN Govt PG Coll, Dept Phys, Gyanpur 221304, Bhadohi, India
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 85卷
关键词：
Zinc gallate spinel; Elastic property; Vibrational property; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; OXIDES ZNX2O4 X; AB-INITIO; ZINC ALUMINATE; LATTICE-DYNAMICS; SIMULATION; SEMICONDUCTORS; PRESSURE; SPECTRA;
D O I：
10.1016/j.commatsci.2013.12.057
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Rigid ion model is used to calculate the vibrational, elastic properties, sound velocities and Debye temperature of zinc gallate spinel ZnGa2O4. We have also calculated the interatomic interactions up to third nearest neighbours. It is found that the first neighbour interaction is stronger than the second neighbour interaction. We have compared our calculated results with the available experimental and previously calculated data. We find an overall good agreement with the experimental and calculated results available in the literature. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：259 / 263
页数：5
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