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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-01-01
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| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422020373 |