Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of GaMF<sub>3</sub> (M = Ca, and Sr) halide perovskites

The structural, elastic, and thermodynamic characteristics of the GaCaF3 and GaSrF3 halide perovskites have been predicted for the first time, using ab initio pseudopotential plane wave calculations. The equilibrium lattice parameters are in good agreement with previously documented results. Both co...

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Main Authors: Bedjaoui, Abdelhak, Allali, Djamel, Radjai, Missoum, Bouhemadou, Abdelmadjid, Essaoud, Saber Saad, Bin-Omran, Saad, Khenata, Rabah, Al-Douri, Yarub
格式: Article
出版: Elsevier 2024
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在線閱讀:http://eprints.um.edu.my/45095/
https://doi.org/10.1016/j.ssc.2024.115532
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