Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
In this study, we employed the pseudopotential plane wave approach to examine the influence of the X atom (X = Be, Ca, or Sr) on the physical properties of isostructural chloroperovskites GaXCl3. The GGA-PBEsol functional was employed to simulate the exchange-correlation interactions. The computed e...
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| Main Authors: | , , , , , , , |
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| 格式: | Article |
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IOP Publishing
2024
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| 在线阅读: | http://eprints.um.edu.my/45198/ https://doi.org/10.1088/1402-4896/ad418b |
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