Covalency in transition-metal oxides within all-electron dynamical mean-field theory

Kristjan Haule, Turan Birol, Gabriel Kotliar

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43 Scopus citations

Abstract

A combination of dynamical mean field theory and density functional theory, as implemented by Haule [Phys. Rev. B 81, 195107 (2010)PRBMDO1098-012110.1103/ PhysRevB.81.195107], is applied to both the early and late transition metal oxides. For a fixed value of the local Coulomb repulsion, without fine tuning, we obtain the main features of these series, such as the metallic character of SrVO3 and the insulating gaps of LaVO3, LaTiO3, and La2CO4, which are in good agreement with experiment. This study highlights the importance of local physics and high energy hybridization in the screening of the Hubbard interaction and how different low energy behaviors can emerge from the unified treatment of the transition metal series.

Original languageEnglish (US)
Article number075136
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume90
Issue number7
DOIs
StatePublished - Aug 21 2014

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