Abstract

Total energy ab-initio calculations for some SHS products were performed by DFT method using VASP program package. The results of calculations along with XRD results and crystallographic modeling were used to explain specific features of the composition/structure of selected SHS products.

中文翻译：

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通过DFT计算得出SHS产品晶体结构的细微细节

摘要

某些SHS产品的总能量从头算是通过使用VASP程序包的DFT方法进行的。计算结果与XRD结果和晶体学模型一起用于解释所选SHS产品的组成/结构的特定特征。