Ab initio guided minimal model for the "kitaev" material BaCo2 (AsO4)2: Importance of direct hopping, third-neighbor exchange, and quantum fluctuations
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Ab initio guided minimal model for the "kitaev" material BaCo2 (AsO4)2: Importance of direct hopping, third-neighbor exchange, and quantum fluctuations
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| Автор |
Maksimov, P. A.
Ushakov, A. V. Pchelkina, Z. V. Li, Y. Winter, S. M. Streltsov, S. V. |
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| Тематика |
GROUND STATE
HONEYCOMB STRUCTURES QUANTUM THEORY A: HONEYCOMB AB INITIO ELECTRONIC.STRUCTURE HONEYCOMB MATERIALS MINIMAL MODEL QUANTUM FLUCTUATION SIMPLE++ SPIN LIQUIDS SPIN MODELS THREE PARAMETERS ELECTRONIC STRUCTURE |
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| Описание |
By considering two ab initio-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo2(AsO4)2, a honeycomb material which has been proposed as a candidate for Kitaev physics. Both methods show that the dominant direct hopping makes the bond-dependent Kitaev term negligible, diverting the material away from the sought-after spin-liquid regime. As a result, we present a simple three-parameter exchange model to describe the interactions of the lowest doublet of the honeycomb cobaltate BaCo2(AsO4)2. Remarkably, it is the third-neighbor interactions, both isotropic and anisotropic, that are responsible for the standout double-zigzag ground state of BaCo2(AsO4)2, stabilized by quantum fluctuations. A significantly large third-nearest-neighbor hopping, observed ab initio, supports the importance of the third-neighbor interactions in the stabilization of the unique ground state of BaCo2(AsO4)2. © 2022 American Physical Society.
Russian Science Foundation, RSF, (20-62-46047) We cannot describe the immeasurable gratitude we have for R. Valentí, whose expertise immensely assisted in the launch of this project and whose numerous insightful discussions aided in guiding the paper in a desirable direction. We would like to thank S. Chernyshev and A. Paramekanti for useful discussions and comments. S.V.S. is grateful to B. Cava and I. Solovyev for fruitful communications. We acknowledge support from the Russian Science Foundation via project 20-62-46047. |
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| Дата |
2024-04-08T11:07:02Z
2024-04-08T11:07:02Z 2022 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Maksimov, PA, Ushakov, AV, Pchelkina, ZV, Li, Y, Winter, SM & Streltsov, SV 2022, 'Ab initio guided minimal model for the "kitaev" material BaCo2 (AsO4)2: Importance of direct hopping, third-neighbor exchange, and quantum fluctuations', Physical Review B, Том. 106, № 16, 165131. https://doi.org/10.1103/PhysRevB.106.165131
Maksimov, P. A., Ushakov, A. V., Pchelkina, Z. V., Li, Y., Winter, S. M., & Streltsov, S. V. (2022). Ab initio guided minimal model for the "kitaev" material BaCo2 (AsO4)2: Importance of direct hopping, third-neighbor exchange, and quantum fluctuations. Physical Review B, 106(16), [165131]. https://doi.org/10.1103/PhysRevB.106.165131 2469-9950 Final All Open Access; Green Open Access https://arxiv.org/pdf/2204.09695 https://arxiv.org/pdf/2204.09695 http://elar.urfu.ru/handle/10995/131392 10.1103/PhysRevB.106.165131 85141239366 000880081900009 |
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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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