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

Article

关键词: STRONGLY CORRELATED SYSTEMS;    INFINITE DIMENSIONS;    MOTT TRANSITION;    HUBBARD-MODEL;    INSULATOR TRANSITIONS;    DELTA-PLUTONIUM;    IRON PNICTIDES;    X-RAY;    PEROVSKITES;    CRYSTAL;   

DOI  :  10.1103/PhysRevB.90.075136

来源: SCIE

【 摘 要 】

A combination of dynamical mean field theory and density functional theory, as implemented by Haule et al. [Phys. Rev. B 81, 195107 (2010)], 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.

【 授权许可】

Free