Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory

Abstract

A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion, without fine tuning, we obtain the main features of these series, such as the metallic character of SrVO${}_3$ and the the insulating gaps of LaVO${}_3$, LaTiO${}_3$ and La${}_2$CO${}_4$ which are in good agreement with experiment. The 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 a unified treatment of the transition metal series.

9 pages, 8 figures

References in corpus (15)

• Electrodynamics of Correlated Electron Materials
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• What is the valence of a correlated solid? The double life of delta-plutonium
• Magnetism and Charge Dynamics in Iron Pnictides
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
• Nature of magnetic excitations in superconducting BaFe${}_{1.9}$Ni${}_{0.1}$As${}_2$
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Plutonium hexaboride is a correlated topological insulator
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• X-ray absorption branching ratio in actinides: LDA+DMFT approach
• Metal-Insulator transitions in the periodic Anderson model

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