XBRh3 （X = Sc， Y, La）化合物的结构、弹性、电子、光学和热力学性质

IF 3.9 Q3 PHYSICS, CONDENSED MATTER

Computational Condensed Matter Pub Date : 2025-09-18 DOI:10.1016/j.cocom.2025.e01142

L. Refice , A. Benamer , A. Bouhemadou , M. Radjai , A. Abbassi

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引用次数: 0

摘要

采用第一性原理计算方法研究了XBRh3 （X = Sc， Y, La）钙钛矿的结构、弹性、电子和热特性。采用LDA和GGA方法对交换相关效应进行建模。预测的松弛晶格参数与现有的测量和理论数据一致。预测了单晶和多晶的弹性参数及相关特性。对能级色散和态密度图进行了评价。使用Debye的准谐波近似评估了几个物理参数的温度和压力依赖性。

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Structural, elastic, electronic, optical, and thermodynamic properties of XBRh3 (X = Sc, Y, La) compounds

First-principles computations were used to examine the structural, elastic, electronic, and thermal characteristics of XBRh₃ (X = Sc, Y, La) perovskites. LDA and GGA approaches were used to model the exchange-correlation effects. The predicted relaxed lattice parameters agree with available measurements and theoretical data. The elastic parameters and associated characteristics of single- and polycrystal were predicted. The energy band dispersions and density of states diagrams were evaluated. Several physical parameters' temperature and pressure dependences were assessed using Debye's quasi-harmonic approximation.

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