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First principles investigations of structural, elastic, mechanical, electronic and optical properties of triple perovskite Ba2K2Te2O9
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2020-07-22 , DOI: 10.1016/j.physb.2020.412404
A.K. Kushwaha , Ş. Uğur , M. Güler , E. Güler , G. Uğur

We report the structural, elastic, mechanical, electronic and optical properties of Ba2K2Te2O9 (dibarium dipotassium nonaoxidoditellurate) triple perovskite compound by employing generalized gradient approximation (GGA) of first principles density functional theory (DFT) within Perdew-Burke-Ernzerhof (PBE) exchange correlation energy for the first time. This compound shows structural stability and found to be as a direct band gap semiconductor with 2.339 eV band gap energy. Further, elastic compliance constants, stiffness constants and other mechanical properties of Ba2K2Te2O9 were also computed with some optical properties of i.e. the dielectric function, optical conductivity, refractive index, extinction and absorption coefficients. According to Pugh ratio analysis Ba2K2Te2O9 is ductile and displays a more compressible tendency along a - and b -axis and less compressible behavior along the c -axis.



中文翻译:

钙钛矿Ba 2 K 2 Te 2 O 9的结构,弹性,机械,电子和光学性质的第一性原理研究

我们通过在Perdew-内采用第一原理密度泛函理论(DFT)的广义梯度逼近(GGA),报告了Ba 2 K 2 Te 2 O 9(非氧化二碲酸二钾二钡)三钙钛矿化合物的结构,弹性,机械,电子和光学性质。Burke-Ernzerhof(PBE)首次交换相关能量。该化合物显示结构稳定性,被发现是具有2.339 eV带隙能量的直接带隙半导体。此外,Ba 2 K 2 Te 2 O 9的弹性柔量常数,刚度常数和其他机械性能还计算了一些光学性质,即介电函数,光学导率,折射率,消光系数和吸收系数。根据Pugh比分析,Ba 2 K 2 Te 2 O 9是易延展的,并且沿a和b轴显示出更大的可压缩趋势,而沿c轴显示出较少的可压缩行为。

更新日期:2020-07-25
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