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首页> 外文期刊>ECS Journal of Solid State Science and Technology >Ab Initio Calculations of the Structural and Electronic Properties of Ca_2La_3Sb_3O_(14) Weberite at Ambient and Elevated Hydrostatic Pressure
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Ab Initio Calculations of the Structural and Electronic Properties of Ca_2La_3Sb_3O_(14) Weberite at Ambient and Elevated Hydrostatic Pressure

机译：Ca_2La_3Sb_3O_（14）韦伯岩在常压和高静压下的结构和电子性质的从头算计算

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摘要

The structural and electronic properties of the Ca_2La_3Sb_3O_(14) were calculated for the first time using the density functional theory (DFT) methods. The material crystallizes in the weberite structure. The optimized crystal structure constants are in good agreement with the experimental findings. The calculated direct bandgap was 1.864 eV (in the generalized gradient approximation) and 2.443 eV (in the local density approximation). The bulk modulus values obtained from the pressure dependence of the optimized unit cell volume were 128.72 GPa (GGA) and 158.56 GPa (LDA), respectively. Influence of the hydrostatic pressure on the structural and electronic properties was also examined in in this work.
机译：Ca_2La_3Sb_3O_（14）的结构和电子性质是首次使用密度泛函理论（DFT）方法进行计算。该材料在韦伯岩结构中结晶。优化的晶体结构常数与实验结果非常吻合。计算的直接带隙为1.864 eV（在广义梯度近似中）和2.443 eV（在局部密度近似中）。从优化的晶胞体积的压力依赖性获得的体积模量值分别为128.72 GPa（GGA）和158.56 GPa（LDA）。在这项工作中，还研究了静水压力对结构和电子性能的影响。

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