Mostrar el registro sencillo del ítem
dc.contributor.author
Camjayi, Alberto

dc.contributor.author
Weht, Ruben Oscar

dc.contributor.author
Rozenberg, Marcelo Javier

dc.date.available
2018-08-15T14:04:16Z
dc.date.issued
2012-12
dc.identifier.citation
Camjayi, Alberto; Weht, Ruben Oscar; Rozenberg, Marcelo Javier; Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8; Europhysics Letters; Europhysics Letters; 100; 5; 12-2012; 57004-57004
dc.identifier.issn
0295-5075
dc.identifier.uri
http://hdl.handle.net/11336/55592
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Europhysics Letters

dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Dft
dc.subject
Dmft
dc.subject
Amx
dc.subject.classification
Astronomía

dc.subject.classification
Ciencias Físicas

dc.subject.classification
CIENCIAS NATURALES Y EXACTAS

dc.title
Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-13T19:01:50Z
dc.journal.volume
100
dc.journal.number
5
dc.journal.pagination
57004-57004
dc.journal.pais
Estados Unidos

dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Camjayi, Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Weht, Ruben Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Rozenberg, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Centre National de la Recherche Scientifique; Francia. Université Paris Sud; Francia
dc.journal.title
Europhysics Letters

dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1209/0295-5075/100/57004
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1209/0295-5075/100/57004/meta
Archivos asociados