Zirconate perovskites are known for their ionic conductivity. First principles study are performed to analyze the structural, elastic, electronic and optical properties of zirconate perovskites. The effects of alkaline earth metal cation substitution on their overall properties are further investigated. The calculations are performed using the projector augmented wave (PAW) within GGA-PBE and HSE06 formalism. The obtained results not only predict the properties in accord with the experimental ones, but also compare the efficacy of these two functionals.

中文翻译：

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立方碱土金属锆酸盐钙钛矿的第一性原理研究

锆酸盐钙钛矿因其离子传导性而闻名。进行第一原理研究以分析锆酸盐钙钛矿的结构，弹性，电子和光学性质。进一步研究了碱土金属阳离子取代对其整体性能的影响。使用GGA-PBE和HSE06形式中的投影仪增强波（PAW）进行计算。获得的结果不仅预测了与实验结果一致的性质，而且还比较了这两种功能的功效。