压力诱导SrThO3晶格常数和能隙的变化

Saleem Ayaz Khan, Shahina Bibi, Kainat Arif
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引用次数: 0

摘要

SrThO3属于稳定型钙钛矿族。对该化合物进行了一些理论研究。然而,在0 ~ 30gpa的压力范围内,没有进行压力效应。这项工作强调了静水压缩对化合物晶格常数和能带隙的重要性。晶格参数随压力的增大而减小。SrThO3是一种直接带隙材料。讨论了压力对能带隙的影响,得到了总能带隙随着压力的增大而减小。最后我们讨论了SrThO3的态密度,并绘制了它与能量的关系图。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Pressure Induce Variations in the Lattice Constant and Energy Gap of SrThO3
SrThO3 belong to stable perovskites family. Some theoretical works have been performed on this compound. However the pressure effect in the pressure range 0 to 30 GPa was never conducted. This work highlights the importance of the hydrostatic compression on the lattice constant and energy bandgap of the compound. Lattice parameter is found to decrease with increasing pressure. SrThO3 comes out as a direct band gap material. We discussed the effect of pressure on the energy band gap and got to know that overall energy band gap decreases as pressure increases. Finally we discussed the density of states of SrThO3 and plotted it against energy.
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