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.

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。