First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions
Abstract We investigate the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO3, PbTiO3, LiNbO3, and BiFeO3 using ab initio extended Hubbard functionals (DFT + U + V), where on-site and inter-site Hubbard parameters are self-consistently determined via a pseudohybrid density...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01711-5 |
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