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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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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| author | Indukuru Ramesh Reddy Chang-Jong Kang Sooran Kim Bongjae Kim |
| author_facet | Indukuru Ramesh Reddy Chang-Jong Kang Sooran Kim Bongjae Kim |
| author_sort | Indukuru Ramesh Reddy |
| collection | DOAJ |
| description | 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 calculations, we derived screened Coulomb interaction parameters and revealed a competition between localization and screening effects, which results in nonmonotonic behavior with d-orbital occupation. We highlight the significant role and nonlocality of inter-site Coulomb interactions, V, comparable in magnitude to the local interaction, U. Our DFT + U + V results exemplarily show the representative band renormalization, and deviations from ideal extended Hubbard models due to increased hybridization between transition metal d and oxygen p orbitals as occupation increases. We further demonstrate that the inclusion of the inter-site V is essential for accurately reproducing the experimental magnetic order in transition metal oxides. |
| format | Article |
| id | doaj-art-9ab2c33f4c8243b6ad6d50eff8575a0e |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-9ab2c33f4c8243b6ad6d50eff8575a0e2024-12-22T12:36:39ZengNature Portfolionpj Computational Materials2057-39602024-12-0110111010.1038/s41524-024-01454-9Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxidesIndukuru Ramesh Reddy0Chang-Jong Kang1Sooran Kim2Bongjae Kim3Department of Physics, Kyungpook National UniversityDepartment of Physics, Chungnam National UniversityKNU G-LAMP Project Group, KNU Institute of Basic Sciences, Department of Physics Education, Kyungpook National UniversityDepartment of Physics, Kyungpook National UniversityAbstract 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 calculations, we derived screened Coulomb interaction parameters and revealed a competition between localization and screening effects, which results in nonmonotonic behavior with d-orbital occupation. We highlight the significant role and nonlocality of inter-site Coulomb interactions, V, comparable in magnitude to the local interaction, U. Our DFT + U + V results exemplarily show the representative band renormalization, and deviations from ideal extended Hubbard models due to increased hybridization between transition metal d and oxygen p orbitals as occupation increases. We further demonstrate that the inclusion of the inter-site V is essential for accurately reproducing the experimental magnetic order in transition metal oxides.https://doi.org/10.1038/s41524-024-01454-9 |
| spellingShingle | Indukuru Ramesh Reddy Chang-Jong Kang Sooran Kim Bongjae Kim Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides npj Computational Materials |
| title | Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides |
| title_full | Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides |
| title_fullStr | Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides |
| title_full_unstemmed | Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides |
| title_short | Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides |
| title_sort | exploring the role of nonlocal coulomb interactions in perovskite transition metal oxides |
| url | https://doi.org/10.1038/s41524-024-01454-9 |
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