Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals o...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2020-07-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.033088 |
| _version_ | 1797211341174341632 |
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| author | Alexander Hampel Sophie Beck Claude Ederer |
| author_facet | Alexander Hampel Sophie Beck Claude Ederer |
| author_sort | Alexander Hampel |
| collection | DOAJ |
| description | We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO_{3} and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO_{3}. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO_{3} is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO_{3} is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites. |
| first_indexed | 2024-04-24T10:24:57Z |
| format | Article |
| id | doaj.art-7b57f8b4b5f843a1935ef6695827c0f2 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:24:57Z |
| publishDate | 2020-07-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-7b57f8b4b5f843a1935ef6695827c0f22024-04-12T16:57:17ZengAmerican Physical SocietyPhysical Review Research2643-15642020-07-012303308810.1103/PhysRevResearch.2.033088Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxidesAlexander HampelSophie BeckClaude EdererWe investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO_{3} and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO_{3}. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO_{3} is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO_{3} is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.http://doi.org/10.1103/PhysRevResearch.2.033088 |
| spellingShingle | Alexander Hampel Sophie Beck Claude Ederer Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides Physical Review Research |
| title | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides |
| title_full | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides |
| title_fullStr | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides |
| title_full_unstemmed | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides |
| title_short | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides |
| title_sort | effect of charge self consistency in dft dmft calculations for complex transition metal oxides |
| url | http://doi.org/10.1103/PhysRevResearch.2.033088 |
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