Crystal and Electronic Structure Analyses of Inorganic Materials by Single-crystal X-ray Diffraction and First Principles Calculations
Crystal and Electronic Structure Analyses of Inorganic Materials by Single-crystal X-ray Diffraction and First Principles Calculations
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通过单晶 X 射线衍射和第一原理计算对无机材料进行晶体和电子结构分析
DOI：
10.5940/jcrsj.45.110
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
Yasuhiko Takahashi
中科院分区：
文献类型：
--
作者：
Yasuhiko Takahashi
利用在室温下测量的单晶X射线衍射数据，通过最大熵方法研究了一些锰和钴氧化物材料的晶体结构和电子密度分布。从目前的结构和电子密度分析中了解了这些氧化物中化学键的性质。通过全势线性缀加平面波（FLAPW）计算理论上获得的这些氧化物的电子密度分布特征与目前的实验观测结果非常吻合。
Crystal structures and electron density distributions of some manganese and cobalt oxide materials have been studied by the maximum entropy method using single-crystal X-ray diffraction data measured at room temperature. The nature of chemical bonding in these oxides is understood from the present structural and electron density analyses. The features of electron density distribution obtained theoretically by FLAPW calculations for these oxides were in good agreement with the present experimental observations.