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QM Study on Transition Metal Perovskites

机译:过渡金属钙钛矿的质量管理研究

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摘要

We present the reuslts of ab-initio Hartree-Fock calculations on a set of perovskite-structured transition metal oxides, in which the transition metal ion has electronic configuration d~[0]. The analysis of thesolution, based on a Tight Binding-like examination of the calculated baud structures in reciprocal space, allows us to understand the trends in the properties of perovskites as a functions of their chemical composition; a parameter is defined, which is easily calculated from the band structure of the cubic phase, that quantifies the extent of covalence in the M-O interaction. Ferroelectric-like distortions from the cubic phase are seeded by a symmetry breaking around either a M or an O ion of the structure; the electronic perturbation is then transferred to the neighbouring sites via a delocalisation of the #pi# M-O bonding levels in the valence band.
机译:我们介绍了钙钛矿结构过渡金属氧化物的从头算Hartree-Fock计算的重用,其中过渡金属离子具有电子构型d〜[0]。基于对相互空间中计算的波特结构的紧密结合式检查,对溶液的分析使我们能够了解钙钛矿性质随其化学成分变化的趋势;定义了一个参数,可以很容易地从立方相的能带结构中计算出该参数,该参数量化了M-O相互作用中的共价程度。来自立方相的类似铁电体的形变是通过围绕该结构的M或O离子对称性断裂而产生的;然后,电子价经由价带中#pi#M-O键能级的离域转移到邻近位置。

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