Abstract

The physical properties of alkaline-earth zirconates AZrO₃ (A = Ca, Ba, Sr) are revealed using density functional theory (DFT) based FP-LAPW+lo approach. The present study investigates the structural, optoelectronic, and thermoelectric features, which are elucidated using GGA-PBEsol functional. The changing A cations from Ba to Sr to Ca result in increasing lattice constant comparable with experimental data and reducing bulk modulus. The CaZrO₃ exhibits comparatively higher stiffness or hardness than that of the SrZrO₃ and BaZrO₃. The applied pressure improves mechanical stability by increasing ductility. Moreover, electronic structures are computed under varying pressures 0–30 GPa. All three compounds show indirect bandgap (Γ–M) up to 20 GPa, and the transition to direct bandgap (Γ–Γ) is illustrated at 30 GPa. Consequently, the significance of optoelectronic applications is revealed. The pressure-dependent various optical parameters are also explored and validation of Penn’s model, transparency, and maximum reflectivity at specific energy ranges expose their possible commercial candidature.

Graphical abstract

中文翻译：

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使用ab-initio计算对碱土基锆酸盐AZrO 3（A = Ca，Ba，Sr）进行光电压力依赖性研究

摘要

使用基于密度泛函理论（DFT）的FP-LAPW + lo方法揭示了碱土金属锆酸盐AZrO ₃（A = Ca，Ba，Sr）的物理性质。本研究调查了结构，光电和热电特性，这些特性使用GGA-PBEsol功能进行了阐明。从Ba到Sr到Ca的A阳离子的变化导致晶格常数的增加与实验数据相当，并降低了体积模量。CaZrO ₃具有比SrZrO ₃和BaZrO ₃更高的刚度或硬度。。施加的压力通过增加延展性来改善机械稳定性。此外，电子结构是在0-30 GPa的变化压力下计算的。这三种化合物都显示出高达20 GPa的间接带隙（Γ–M），并且在30 GPa时说明了向直接带隙（Γ–Γ）的转变。因此，揭示了光电应用的重要性。还研究了压力相关的各种光学参数，并且在特定能量范围内对Penn模型，透明度和最大反射率的验证暴露了它们可能的商业候选资格。

图形概要