On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates
Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamilton...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-02-01
|
| Series: | Frontiers in Physics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.836959/full |
| _version_ | 1818987678745493504 |
|---|---|
| author | Emily M. Been Emily M. Been Kuan H. Hsu Kuan H. Hsu Yi Hu Yi Hu Brian Moritz Yi Cui Chunjing Jia Thomas P. Devereaux Thomas P. Devereaux |
| author_facet | Emily M. Been Emily M. Been Kuan H. Hsu Kuan H. Hsu Yi Hu Yi Hu Brian Moritz Yi Cui Chunjing Jia Thomas P. Devereaux Thomas P. Devereaux |
| author_sort | Emily M. Been |
| collection | DOAJ |
| description | Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamiltonians that can describe the low energy properties of infinite-layer nickelates. We summarize key results from density-functional approaches, and apply them to the study of x-ray absorption to determine the valence ground states of infinite-layer nickelates in their parent form, and show that a fundamental d9 configuration as in the cuprates is incompatible with a self-doped ground state having holes in both dx2−y2 and a rare-earth-derived axial orbital. When doped, we determine that the rare-earth-derived orbitals empty and additional holes form low spin (S = 0) d8 Ni states, which can be well-described as a doped single-band Hubbard model. Using exact diagonalization for a 2-orbital model involving Ni and rare-earth orbitals, we find clear magnons at 1/2 filling that persist when doped, albeit with larger damping, and with a dependence on the precise orbital energy separation between the Ni- and rare-earth-derived orbitals. Taken together, a full two-band model for infinite-layer nickelates can well describe the valence charge and spin excitations observed experimentally. |
| first_indexed | 2024-12-20T19:10:31Z |
| format | Article |
| id | doaj.art-3fef74a67c5a469ea24f91a850f3d5bd |
| institution | Directory Open Access Journal |
| issn | 2296-424X |
| language | English |
| last_indexed | 2024-12-20T19:10:31Z |
| publishDate | 2022-02-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Physics |
| spelling | doaj.art-3fef74a67c5a469ea24f91a850f3d5bd2022-12-21T19:29:13ZengFrontiers Media S.A.Frontiers in Physics2296-424X2022-02-011010.3389/fphy.2022.836959836959On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer NickelatesEmily M. Been0Emily M. Been1Kuan H. Hsu2Kuan H. Hsu3Yi Hu4Yi Hu5Brian Moritz6Yi Cui7Chunjing Jia8Thomas P. Devereaux9Thomas P. Devereaux10SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesDepartment of Physics, Stanford University, Stanford, CA, United StatesSLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesDepartment of Materials Science and Engineering, Stanford University, Stanford, CA, United StatesSLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesDepartment of Materials Science and Engineering, Stanford University, Stanford, CA, United StatesSLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesDepartment of Materials Science and Engineering, Stanford University, Stanford, CA, United StatesSLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesSLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, Menlo Park, CA, United StatesDepartment of Materials Science and Engineering, Stanford University, Stanford, CA, United StatesBuilding upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamiltonians that can describe the low energy properties of infinite-layer nickelates. We summarize key results from density-functional approaches, and apply them to the study of x-ray absorption to determine the valence ground states of infinite-layer nickelates in their parent form, and show that a fundamental d9 configuration as in the cuprates is incompatible with a self-doped ground state having holes in both dx2−y2 and a rare-earth-derived axial orbital. When doped, we determine that the rare-earth-derived orbitals empty and additional holes form low spin (S = 0) d8 Ni states, which can be well-described as a doped single-band Hubbard model. Using exact diagonalization for a 2-orbital model involving Ni and rare-earth orbitals, we find clear magnons at 1/2 filling that persist when doped, albeit with larger damping, and with a dependence on the precise orbital energy separation between the Ni- and rare-earth-derived orbitals. Taken together, a full two-band model for infinite-layer nickelates can well describe the valence charge and spin excitations observed experimentally.https://www.frontiersin.org/articles/10.3389/fphy.2022.836959/fullnickelatesuperconductorexact diagonalizationdynamic spin structure factorspectroscopyx-ray absorption spectroscopy |
| spellingShingle | Emily M. Been Emily M. Been Kuan H. Hsu Kuan H. Hsu Yi Hu Yi Hu Brian Moritz Yi Cui Chunjing Jia Thomas P. Devereaux Thomas P. Devereaux On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates Frontiers in Physics nickelate superconductor exact diagonalization dynamic spin structure factor spectroscopy x-ray absorption spectroscopy |
| title | On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates |
| title_full | On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates |
| title_fullStr | On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates |
| title_full_unstemmed | On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates |
| title_short | On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates |
| title_sort | on the nature of valence charge and spin excitations via multi orbital hubbard models for infinite layer nickelates |
| topic | nickelate superconductor exact diagonalization dynamic spin structure factor spectroscopy x-ray absorption spectroscopy |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2022.836959/full |
| work_keys_str_mv | AT emilymbeen onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT emilymbeen onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT kuanhhsu onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT kuanhhsu onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT yihu onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT yihu onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT brianmoritz onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT yicui onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT chunjingjia onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT thomaspdevereaux onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates AT thomaspdevereaux onthenatureofvalencechargeandspinexcitationsviamultiorbitalhubbardmodelsforinfinitelayernickelates |