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首页> 外文期刊>Materials Chemistry and Physics >First-principles calculations of the structural, electronic and elastic properties of ZnWO_4 and CdWO_4 single crystals at the ambient and elevated pressure
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First-principles calculations of the structural, electronic and elastic properties of ZnWO_4 and CdWO_4 single crystals at the ambient and elevated pressure

机译:ZnWO_4和CdWO_4单晶在常压和高压下的结构,电子和弹性性质的第一性原理计算

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摘要

Two technologically important tungstate crystals - CdWO_4 and ZnWO_4 - are studied theoretically using the plane wave based first-principles calculations. The optimized crystal structures were used to calculate the structural, electronic and elastic properties of both materials under varying hydrostatic pressure. It was shown that the band gaps, which are direct at ambient pressure, turn into indirect ones in both compounds in the pressure range from 5 to 10 GPa, whereas the values of the band gaps themselves depend only slightly on the applied pressure. Differences in compressibility along the crystallographic axes and the W-O, Cd-O, Zn-0 chemical bonds were revealed and quantified by calculating the pressure coefficients for all these characteristic distances. The first estimations of the complete elastic tensor constants for both materials are reported.
机译:理论上,使用基于平面波的第一性原理计算研究了两种技术上重要的钨酸盐晶体CdWO_4和ZnWO_4。优化的晶体结构用于计算两种材料在变化的静水压力下的结构,电子和弹性性能。结果表明,在环境压力下直接形成的带隙在压力为5至10 GPa的两种化合物中都变成了间接带隙,而带隙本身的值仅略微取决于所施加的压力。通过计算所有这些特征距离的压力系数,揭示并量化了沿结晶轴和W-O,Cd-O,Zn-0化学键的可压缩性差异。报道了两种材料的完整弹性张量常数的首次估计。

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