Origin of ferromagnetic interactions in NaMnCl3: How the response theory reconciles with Goodenough-Kanamori-Anderson rules
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Origin of ferromagnetic interactions in NaMnCl3: How the response theory reconciles with Goodenough-Kanamori-Anderson rules
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| Автор |
Solovyev, I. V.
Ushakov, A. V. Streltsov, S. V. |
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| Тематика |
DENSITY FUNCTIONAL THEORY
EXCHANGE INTERACTIONS FERROMAGNETIC MATERIALS FERROMAGNETISM LIGANDS MANGANESE COMPOUNDS MOTT INSULATORS SODIUM COMPOUNDS ANDERSONS COULOMB REPULSIONS DENSITY-FUNCTIONAL-THEORY FERRO-MAGNETIC INTERACTIONS FERROMAGNETIC INTERACTION LOCALIZED ELECTRONS MOTT INSULATORS RESPONSE THEORY SITE INTERACTION SUPEREXCHANGE INTERACTION CHLORINE COMPOUNDS |
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| Описание |
The on-site Coulomb repulsion U is the key ingredient for describing the magnetic properties of Mott insulators, leading to a popular belief that many limitations of the density-functional theory based methods can be cured by artificially incorporating such on-site interactions for localized electrons in the model form. The layered antiferromagnet NaMnCl3 reveals quite a different story: while the Coulomb U on the Mn sites controls the strength of antiferromagnetic superexchange interactions, an equally important parameter is the Stoner coupling ICl on the ligand sites. The latter is responsible for large ferromagnetic contributions to the interatomic exchange interactions, which in NaMnCl3 nearly cancel the effect of the superexchange interactions. Although such behavior is anticipated from the phenomenological Goodenough-Kamanori-Anderson rules, the quantitative description of the ligand-related contributions remains disputable. Considering NaMnCl3 as an example, we discuss how they can be generally taken into account in the linear response theory to regain the dependence of the exchange interactions on ICl. The problem is complicated by the fact that, for the nearly filled Cl 3p shell, the parameters ICl are sensitive to the model assumptions. © 2022 American Physical Society.
Russian Science Foundation, RSF, (122021000038-7) Ministry of Science and Higher Education of the Russian Federation Acknowledgments. S.V.S. would like to thank R. Cava for stimulating discussions. The work was supported by the project RSF 20-62-46047 of the Russian Science Foundation in the part of conventional DFT calculations and the program 122021000038-7 (Quantum) of the Russian Ministry of Science and High Education in the part of construction and analysis of microscopic models of interatomic exchange interactions. |
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| Дата |
2024-04-08T11:07:03Z
2024-04-08T11:07:03Z 2022 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Solovyev, IV, Ushakov, AV & Streltsov, SV 2022, 'Origin of ferromagnetic interactions in NaMnCl3: How the response theory reconciles with Goodenough-Kanamori-Anderson rules', Physical Review B, Том. 106, № 18, L180401. https://doi.org/10.1103/PhysRevB.106.L180401
Solovyev, I. V., Ushakov, A. V., & Streltsov, S. V. (2022). Origin of ferromagnetic interactions in NaMnCl3: How the response theory reconciles with Goodenough-Kanamori-Anderson rules. Physical Review B, 106(18), [L180401]. https://doi.org/10.1103/PhysRevB.106.L180401 2469-9950 Final All Open Access; Green Open Access https://arxiv.org/pdf/2205.08690 https://arxiv.org/pdf/2205.08690 http://elar.urfu.ru/handle/10995/131394 10.1103/PhysRevB.106.L180401 85141918429 000885036200002 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//20-62-46047
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
American Physical Society
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| Источник |
Physical Review B
Physical Review B |
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