Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
Abstract Employing the density functional theory incorporating on-site and inter-site Coulomb interactions (DFT + U + V), we have investigated the role of the nonlocal interactions on the electronic structures of the transition metal oxide perovskites. Using constrained random phase approximation ca...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-12-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01454-9 |
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