First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)

First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)

The stability, electronic, optical and thermodynamic properties of X3OI (X = Na, K, Rb) have been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal lattice constants of the three materials. The results show that the three compounds are stable and the calculated t...

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Bibliographic Details
Main Authors:	Qi-Qi Liang, De-Yuan Hu, Tian-Yu Tang, Hua-Xu Gao, Shi-Quan Wu, Li Li, Yan-Lin Tang
Format:	Article
Language:	English
Published:	Elsevier 2023-01-01
Series:	Journal of Materials Research and Technology
Subjects:	First-principle Structural properties Band structure Thermodynamic properties
Online Access:	http://www.sciencedirect.com/science/article/pii/S2238785422020373

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