Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8

We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS...

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Autores principales: Camjayi, Alberto, Weht, Ruben Oscar, Rozenberg, Marcelo Javier
Publicado: 2012
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02955075_v100_n5_p_Camjayi
http://hdl.handle.net/20.500.12110/paper_02955075_v100_n5_p_Camjayi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_02955075_v100_n5_p_Camjayi2023-06-08T15:27:05Z Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8 Camjayi, Alberto Weht, Ruben Oscar Rozenberg, Marcelo Javier We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012. Fil:Camjayi, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Weht, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rozenberg, M.J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02955075_v100_n5_p_Camjayi http://hdl.handle.net/20.500.12110/paper_02955075_v100_n5_p_Camjayi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.
author Camjayi, Alberto
Weht, Ruben Oscar
Rozenberg, Marcelo Javier
spellingShingle Camjayi, Alberto
Weht, Ruben Oscar
Rozenberg, Marcelo Javier
Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
author_facet Camjayi, Alberto
Weht, Ruben Oscar
Rozenberg, Marcelo Javier
author_sort Camjayi, Alberto
title Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_short Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_full Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_fullStr Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_full_unstemmed Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_sort localised wannier orbital basis for the mott insulators gav 4s8 and gata4se8
publishDate 2012
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02955075_v100_n5_p_Camjayi
http://hdl.handle.net/20.500.12110/paper_02955075_v100_n5_p_Camjayi
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AT wehtrubenoscar localisedwannierorbitalbasisforthemottinsulatorsgav4s8andgata4se8
AT rozenbergmarcelojavier localisedwannierorbitalbasisforthemottinsulatorsgav4s8andgata4se8
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