Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg2Sn under pressure from first principles
Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg2Sn under pressure from first principles
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DOI：
10.1088/0031-8949/88/04/045302
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发表时间：
2013-10
期刊：
影响因子：
2.9
通讯作者：
Y. Liu;Wen-Cheng Hu;Dejiang Li;Xiaoqin Zeng;Chun-shui Xu
中科院分区：
文献类型：
--
作者：
Y. Liu;Wen-Cheng Hu;Dejiang Li;Xiaoqin Zeng;Chun-shui Xu
采用基于密度泛函理论的第一性原理计算方法，研究了静水压力下反萤石结构Mg2Sn的结构、电子和热力学性质.平衡结构参数的计算结果与前人的实验和理论数据一致。研究了弹性常数、多晶弹性模量、泊松比和各向异性因子与压力的关系。结果发现，由于原子间距离的变化，压力对弹性性质有显着的影响。此外，态密度的变化与施加的压力被确定揭示的键合特性。最后，利用准谐Debye模型研究了Mg2Sn的体积模量和热力学性质随压力和温度的变化关系，热力学性质的计算结果与实验结果一致.
Using first-principles calculations based on density functional theory, the structural, electronic and thermodynamic properties of Mg2Sn in anti-fluorite structure under hydrostatic pressure are investigated. Our results for the equilibrium structural parameters are consistent with the previous experimental and theoretical data. The dependences of elastic constants, polycrystalline elastic moduli, Poisson's ratio and the anisotropy factor on pressure have been investigated. It is found that pressure has a significant effect on elastic properties due to variations in interatomic distances. In addition, the variations in density of states with applied pressure are determined to reveal the bonding characteristics. Finally, the dependences of bulk modulus and thermodynamic properties of Mg2Sn on pressure and temperature are investigated with the quasi-harmonic Debye model, and the results of thermodynamic properties are consistent with the experimental report.