From density functional theory to spin Hamiltonians: Magnetism in d5 honeycomb compound OsCl3.
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| Title: | From density functional theory to spin Hamiltonians: Magnetism in d5 honeycomb compound OsCl3. |
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| Authors: | Das, Ritwik1 (AUTHOR), Dasgupta, Indra1 (AUTHOR) intrd@iacs.res.in |
| Source: | Journal of Chemical Sciences. Dec2025, Vol. 137 Issue 4, p1-6. 6p. |
| Subjects: | Magnetism, Quantum spin liquid, Quantum spin models, Hubbard model, Inorganic compounds, Antiferromagnetism, Electron configuration |
| Abstract: | Magnetism in strongly correlated honeycomb systems with d 5 electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real materials exhibit not only Kitaev exchange interactions but also other magnetic exchanges, which may drive the transition from a spin liquid phase to a long-range ordered ground state. This work focuses on modelling the effective spin Hamiltonian for two-dimensional (2D) honeycomb magnetic systems with d 5 electronic configurations. The Hubbard–Kanamori (HK) Hamiltonian equipped with spin-orbit coupling and electron correlations is considered where on-site energies and hopping parameters, preserving the crystal symmetry are extracted from the first principle density functional theory (DFT) calculations. Exact diagonalization (ED) calculations for the HK Hamiltonian on a two-site cluster are performed to construct the effective magnetic Hamiltonian. The ground-state magnetic properties are explored using the semi-classical Luttinger–Tisza approach. As a representative case, the magnetic ground state of the d 5 honeycomb system OsCl 3 is investigated, and the variation of magnetic exchange parameters with respect to the correlation strength U and Hund's coupling J H is analysed. The magnetic ground state exhibits zigzag antiferromagnetic ordering for a chosen value of U and J H , consistent with DFT results. This study provides an insight into the magnetism of OsCl 3 and offers a computationally efficient alternative to traditional energy-based methods for calculating exchange interactions for strongly correlated systems. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Sciences is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 188850321 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: From density functional theory to spin Hamiltonians: Magnetism in d5 honeycomb compound OsCl3. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Das%2C+Ritwik%22">Das, Ritwik</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dasgupta%2C+Indra%22">Dasgupta, Indra</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> intrd@iacs.res.in</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Chemical+Sciences%22">Journal of Chemical Sciences</searchLink>. Dec2025, Vol. 137 Issue 4, p1-6. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Magnetism%22">Magnetism</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+spin+liquid%22">Quantum spin liquid</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+spin+models%22">Quantum spin models</searchLink><br /><searchLink fieldCode="DE" term="%22Hubbard+model%22">Hubbard model</searchLink><br /><searchLink fieldCode="DE" term="%22Inorganic+compounds%22">Inorganic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Antiferromagnetism%22">Antiferromagnetism</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Magnetism in strongly correlated honeycomb systems with d 5 electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real materials exhibit not only Kitaev exchange interactions but also other magnetic exchanges, which may drive the transition from a spin liquid phase to a long-range ordered ground state. This work focuses on modelling the effective spin Hamiltonian for two-dimensional (2D) honeycomb magnetic systems with d 5 electronic configurations. The Hubbard–Kanamori (HK) Hamiltonian equipped with spin-orbit coupling and electron correlations is considered where on-site energies and hopping parameters, preserving the crystal symmetry are extracted from the first principle density functional theory (DFT) calculations. Exact diagonalization (ED) calculations for the HK Hamiltonian on a two-site cluster are performed to construct the effective magnetic Hamiltonian. The ground-state magnetic properties are explored using the semi-classical Luttinger–Tisza approach. As a representative case, the magnetic ground state of the d 5 honeycomb system OsCl 3 is investigated, and the variation of magnetic exchange parameters with respect to the correlation strength U and Hund's coupling J H is analysed. The magnetic ground state exhibits zigzag antiferromagnetic ordering for a chosen value of U and J H , consistent with DFT results. This study provides an insight into the magnetism of OsCl 3 and offers a computationally efficient alternative to traditional energy-based methods for calculating exchange interactions for strongly correlated systems. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Chemical Sciences is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s12039-025-02416-4 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 1 Subjects: – SubjectFull: Magnetism Type: general – SubjectFull: Quantum spin liquid Type: general – SubjectFull: Quantum spin models Type: general – SubjectFull: Hubbard model Type: general – SubjectFull: Inorganic compounds Type: general – SubjectFull: Antiferromagnetism Type: general – SubjectFull: Electron configuration Type: general Titles: – TitleFull: From density functional theory to spin Hamiltonians: Magnetism in d5 honeycomb compound OsCl3. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Das, Ritwik – PersonEntity: Name: NameFull: Dasgupta, Indra IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: Dec2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 09743626 Numbering: – Type: volume Value: 137 – Type: issue Value: 4 Titles: – TitleFull: Journal of Chemical Sciences Type: main |
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