We investigate structural, mechanical, thermodynamic, and thermoelectric properties of vanadium-based X VO 3 ( X = Na, K, Rb) materials using density functional theory (DFT) based calculations. The structural and thermodynamic stabilities are probed by the tolerance factor (0.98, 1.01, and 1.02) with the negative value of enthalpy of formation. Mechanical properties are analyzed in the form of Born stability criteria, ductile/brittle nature (Poisson and Pugh’s ratios) and anisotropy factor. To explore the electronic transport properties, we study the electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in terms of chemical potential and temperature. High values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.

中文翻译：

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钒基X VO 3（X = Na，K，Rb）作为有前途的热电材料：第一性原理DFT计算

我们使用基于密度泛函理论（DFT）的计算方法研究基于钒的X VO 3（X = Na，K，Rb）材料的结构，机械，热力学和热电性质。结构和热力学稳定性可通过公差系数（0.98、1.01和1.02）以及形成焓的负值来探究。以Born稳定性标准，延性/脆性（泊松比和Pugh比）和各向异性因子的形式分析机械性能。为了探索电子传输特性，我们研究了化学势和温度方面的电导率，热导率，塞贝克系数和功率因数。室温下塞贝克系数的高值可能会发现热电设备中钙钛矿的研究潜力。