Structural Stability and Magnetic Ordering in BiFeO3 Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U
Ab initio calculations of BiFeO3 magnetic perovskite are carried. Accurate density functional theory calculations were performed considering a U-Hubbard correction (DFT+U) to account for on-site Coulomb interactions of the 3d-Fe states. We have applied the Full-potential linearized augmented plane w...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2020-12-01
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| Series: | Annals of West University of Timisoara: Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.2478/awutp-2020-0004 |