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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Local and global properties of the ordered double perovskite Sr2YTaO6: an ab initio study
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Local and global properties of the ordered double perovskite Sr2YTaO6: an ab initio study

机译：有序双钙钛矿Sr2YTaO6的局部和全局性质：从头算研究

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摘要

A density functional-based method has been used to investigate the systematic trends for the structural parameters and electronic structure of four phases of the ordered double-perovskite Sr2YTaO6 compound. The chemical bonding has been investigated by making use of topological analyses grounded on the theory of atoms in molecules (AIM). Local charge and local charge transfer results lead to a prediction of strong ionic behavior. Using a quasiharmonic Debye model, in which the phononic effects are taken into account, studies of the effects of temperature on the heat capacity and entropy are performed. We have found that octahedral coordination of each of the structures has a negligible impact on the electronic and bonding properties. However, distortions from cubic structure lead to increases in the band gap. Optical as well as thermal and transport properties are also analyzed.
机译：基于密度泛函的方法已被用于调查有序的双钙钛矿Sr2YTaO6化合物的四个相的结构参数和电子结构的系统趋势。已经通过利用基于分子中原子理论（AIM）的拓扑分析来研究化学键。局部电荷和局部电荷转移结果导致对强离子行为的预测。使用考虑了声子效应的准谐波德拜模型，对温度对热容量和熵的影响进行了研究。我们发现，每个结构的八面体配位对电子和键合性能的影响可忽略不计。但是，立方结构的畸变导致带隙增加。还分析了光学以及热和传输性质。

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