English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/95739
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

AutorSchuster, Cosima; Gatti, Matteo; Rubio, Angel
Fecha de publicación2012
EditorSpringer
CitaciónEuropean Physical Journal B 85: 325 (2012)
ResumenWe investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression in determining the phase transitions, through variations of the chalcogen p bonding-antibonding gap, the crystal-field splitting and the broadening of the bandwidths. While the generalized gradient approximation (GGA) of density-functional theory fails to reproduce the insulating nature of NiS2, it describes well the magnetic boundaries of the phase diagram. The large GGA delocalization error is corrected to a large extent by the use of GGA + U, hybrid functionals or the self-consistent COHSEX + GW approximation. We also discuss the advantages and the shortcomings of the different approximations in the various regions of the phase diagram of this prototypical correlated compound.
Versión del editorhttp://dx.doi.org/10.1140/epjb/e2012-30384-7
URIhttp://hdl.handle.net/10261/95739
DOI10.1140/epjb/e2012-30384-7
Identificadoresdoi: 10.1140/epjb/e2012-30384-7
issn: 1434-6028
e-issn: 1434-6036
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Electronic and magnetic properties.pdf952,09 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.