Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2 O7 under pressure
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2 O7 under pressure
|
|
| Автор |
Shilenko, D. A.
Leonov, I. V. |
|
| Тематика |
BINARY ALLOYS
CHARGE TRANSFER ELECTRON-ELECTRON INTERACTIONS FERMI SURFACE MAGNETIC SUSCEPTIBILITY MEAN FIELD THEORY NICKEL PEROVSKITE AB INITIO BAND STRUCTURE DOUBLE LAYERS DYNAMICAL MEAN-FIELD THEORY ELECTRON-ELECTRON-INTERACTIONS ELECTRONIC.STRUCTURE MAGNETIC CORRELATION MIXED VALENCE STATE NEGATIVE CHARGE NORMAL STATE ORBITALS ELECTRONIC STRUCTURE |
|
| Описание |
Using ab initio band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently discovered double-layer perovskite superconductor La3Ni2O7 under pressure. Our results suggest the formation of a negative charge transfer mixed-valence state with the Ni valence close to 1.75+. We find a remarkable orbital-selective renormalization of the Ni 3d bands, with m∗/m∼3 and 2.3 for the Ni 3z2-r2 and x2-y2 orbitals, respectively, in agreement with experimental estimates. Our results for the k-dependent spectral functions and Fermi surfaces show significant incoherence of the Ni 3z2-r2 states, implying the proximity of the Ni 3d states to orbital-dependent localization. Based on our analysis of the static magnetic susceptibility, we propose the possible formation of the spin and charge (or bond) density wave stripe states in high-pressure La3Ni2O7. © 2023 American Physical Society.
Russian Science Foundation, RSF: 22-22-00926 We acknowledge support by the Russian Science Foundation Project No. 22-22-00926 . |
|
| Дата |
2024-04-05T16:33:24Z
2024-04-05T16:33:24Z 2023 |
|
| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/submittedVersion |
|
| Идентификатор |
Shilenko, DA & Leonov, IV 2023, 'Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2 O7 under pressure', Physical Review B, Том. 108, № 12, 125105. https://doi.org/10.1103/PhysRevB.108.125105
Shilenko, D. A., & Leonov, I. V. (2023). Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2 O7 under pressure. Physical Review B, 108(12), [125105]. https://doi.org/10.1103/PhysRevB.108.125105 2469-9950 Final All Open Access, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172679666&doi=10.1103%2fPhysRevB.108.125105&partnerID=40&md5=ce3d87b51258d3362e595932ef8e6b06 https://arxiv.org/pdf/2306.14841 http://elar.urfu.ru/handle/10995/130813 10.1103/PhysRevB.108.125105 85172679666 |
|
| Язык |
en
|
|
| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//22-22-00926
|
|
| Права |
Open access (info:eu-repo/semantics/openAccess)
|
|
| Формат |
application/pdf
|
|
| Издатель |
American Physical Society
|
|
| Источник |
Physical Review B
Physical Review B |
|