CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid
This study analyzed the structural, electrical, optical, and mechanical characteristics of iron chalcogenides (FeS and FeSe). Theoretical investigations were conducted using first-principles calculations using density functional theory. According to our band structure plot, the compounds were identi...
| Published in: | AIP Advances |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2025-04-01
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| Online Access: | http://dx.doi.org/10.1063/5.0258963 |