Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates
We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3dx2−y2 and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) incr...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-02-01
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| Series: | Frontiers in Physics |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.824144/full |
| _version_ | 1818988281881165824 |
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| author | Motoaki Hirayama Motoaki Hirayama Yusuke Nomura Ryotaro Arita Ryotaro Arita |
| author_facet | Motoaki Hirayama Motoaki Hirayama Yusuke Nomura Ryotaro Arita Ryotaro Arita |
| author_sort | Motoaki Hirayama |
| collection | DOAJ |
| description | We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3dx2−y2 and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni 3dx2−y2 and O 2p, which reduces the bandwidth of the antibonding 3dx2−y2 orbitals. The isolation of the Ni 3dx2−y2 around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters. |
| first_indexed | 2024-12-20T19:20:06Z |
| format | Article |
| id | doaj.art-02fb84aad201492792c4dec674dd703b |
| institution | Directory Open Access Journal |
| issn | 2296-424X |
| language | English |
| last_indexed | 2024-12-20T19:20:06Z |
| publishDate | 2022-02-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Physics |
| spelling | doaj.art-02fb84aad201492792c4dec674dd703b2022-12-21T19:29:00ZengFrontiers Media S.A.Frontiers in Physics2296-424X2022-02-011010.3389/fphy.2022.824144824144Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer NickelatesMotoaki Hirayama0Motoaki Hirayama1Yusuke Nomura2Ryotaro Arita3Ryotaro Arita4QPEC, The University of Tokyo, Tokyo, JapanRIKEN Center for Emergent Matter Sciences (CEMS), Saitama, JapanRIKEN Center for Emergent Matter Sciences (CEMS), Saitama, JapanRIKEN Center for Emergent Matter Sciences (CEMS), Saitama, JapanDepartment of Applied Physics, The University of Tokyo, Tokyo, JapanWe derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3dx2−y2 and O 2p orbitals forming the σ-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni 3dx2−y2 and O 2p, which reduces the bandwidth of the antibonding 3dx2−y2 orbitals. The isolation of the Ni 3dx2−y2 around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters.https://www.frontiersin.org/articles/10.3389/fphy.2022.824144/fullnickelate superconductivitydensity functional theoryGW approximationab initio downfoldingmulti-orbital Hubbard model |
| spellingShingle | Motoaki Hirayama Motoaki Hirayama Yusuke Nomura Ryotaro Arita Ryotaro Arita Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates Frontiers in Physics nickelate superconductivity density functional theory GW approximation ab initio downfolding multi-orbital Hubbard model |
| title | Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates |
| title_full | Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates |
| title_fullStr | Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates |
| title_full_unstemmed | Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates |
| title_short | Ab Initio Downfolding Based on the GW Approximation for Infinite-Layer Nickelates |
| title_sort | ab initio downfolding based on the gw approximation for infinite layer nickelates |
| topic | nickelate superconductivity density functional theory GW approximation ab initio downfolding multi-orbital Hubbard model |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2022.824144/full |
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