Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides

Details Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides

2011-10-12

arxiv.org/abs/1110.2782v1

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 3 figures

Scientific paper

Dynamical mean field theory calculations are used to show that for stoichiometric, late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen ions. Insulating behavior is found only for a very narrow range of d-occupancy, irrespective of the Coulomb repulsion. For representative Ni and Cu-based transition metal oxides, density functional band calculations yield d occupancies very far from the values needed to sustain an insulating phase, indicating either that density functional theory fails to predict the physical d occupancy or that the conventional Mott/charge-transfer concept does not solely account for the observed insulating behavior in these systems.

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