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Título

Role of nonlocal exchange in the electronic structure of correlated oxides

Autor Iori, Federico; Gatti, Matteo; Rubio, Angel
Fecha de publicación 2012
EditorAmerican Physical Society
Citación Physical Review B 85: 115129 (2012)
ResumenWe present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA, respectively) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of nonlocal exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of nonlocal Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.85.115129
URI http://hdl.handle.net/10261/95463
DOI10.1103/PhysRevB.85.115129
Identificadoresdoi: 10.1103/PhysRevB.85.115129
issn: 1098-0121
e-issn: 1550-235X
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