Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets

Abstract We unveil the microscopic origin of largely debated magnetism in the Mo3O8 quantum systems. Upon considering an extended Hubbard model at 1/6 filling on the anisotropic kagomé lattice formed by the Mo atoms, we argue that its ground state is determined by the competition between kinetic ene...

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Autores principales:	S. A. Nikolaev, I. V. Solovyev, S. V. Streltsov
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197
Acceso en línea:	https://doaj.org/article/71270c5c45a941deae7aa0204b724502
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spelling	oai:doaj.org-article:71270c5c45a941deae7aa0204b7245022021-12-02T13:26:20ZQuantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets10.1038/s41535-021-00316-72397-4648https://doaj.org/article/71270c5c45a941deae7aa0204b7245022021-03-01T00:00:00Zhttps://doi.org/10.1038/s41535-021-00316-7https://doaj.org/toc/2397-4648Abstract We unveil the microscopic origin of largely debated magnetism in the Mo3O8 quantum systems. Upon considering an extended Hubbard model at 1/6 filling on the anisotropic kagomé lattice formed by the Mo atoms, we argue that its ground state is determined by the competition between kinetic energy and intersite Coulomb interactions, which is controlled by the trimerisation of the kagomé lattice into the Mo3O13 clusters, and the sign of hopping parameters, specifying the electron localisation at such clusters. Based on first-principles calculations, we show that the strong interaction limit reveals a plaquette charge order with unpaired spins at the resonating hexagons that can be realised in LiZn2Mo3O8, and whose origin is solely related to the opposite signs of intracluster and intercluster hoppings, in contrast to all previous scenarios. On the other hand, both Li2InMo3O8 and Li2ScMo3O8 are demonstrated to fall into the weak interaction limit where the electrons are well localised at the Mo3O13 clusters. While the former is found to exhibit long-range antiferromagnetic order, the latter is more likely to reveal short-range order with quantum spin liquid-like excitations. Our results not only reproduce most of the experimentally observed features of the Mo3O8 systems, but will also help to describe various properties in other quantum cluster magnets.S. A. NikolaevI. V. SolovyevS. V. StreltsovNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Atomic physics. Constitution and properties of matterQC170-197ENnpj Quantum Materials, Vol 6, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197 S. A. Nikolaev I. V. Solovyev S. V. Streltsov Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
description	Abstract We unveil the microscopic origin of largely debated magnetism in the Mo3O8 quantum systems. Upon considering an extended Hubbard model at 1/6 filling on the anisotropic kagomé lattice formed by the Mo atoms, we argue that its ground state is determined by the competition between kinetic energy and intersite Coulomb interactions, which is controlled by the trimerisation of the kagomé lattice into the Mo3O13 clusters, and the sign of hopping parameters, specifying the electron localisation at such clusters. Based on first-principles calculations, we show that the strong interaction limit reveals a plaquette charge order with unpaired spins at the resonating hexagons that can be realised in LiZn2Mo3O8, and whose origin is solely related to the opposite signs of intracluster and intercluster hoppings, in contrast to all previous scenarios. On the other hand, both Li2InMo3O8 and Li2ScMo3O8 are demonstrated to fall into the weak interaction limit where the electrons are well localised at the Mo3O13 clusters. While the former is found to exhibit long-range antiferromagnetic order, the latter is more likely to reveal short-range order with quantum spin liquid-like excitations. Our results not only reproduce most of the experimentally observed features of the Mo3O8 systems, but will also help to describe various properties in other quantum cluster magnets.
format	article
author	S. A. Nikolaev I. V. Solovyev S. V. Streltsov
author_facet	S. A. Nikolaev I. V. Solovyev S. V. Streltsov
author_sort	S. A. Nikolaev
title	Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
title_short	Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
title_full	Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
title_fullStr	Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
title_full_unstemmed	Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets
title_sort	quantum spin liquid and cluster mott insulator phases in the mo3o8 magnets
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/71270c5c45a941deae7aa0204b724502
work_keys_str_mv	AT sanikolaev quantumspinliquidandclustermottinsulatorphasesinthemo3o8magnets AT ivsolovyev quantumspinliquidandclustermottinsulatorphasesinthemo3o8magnets AT svstreltsov quantumspinliquidandclustermottinsulatorphasesinthemo3o8magnets
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Quantum spin liquid and cluster Mott insulator phases in the Mo3O8 magnets

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