Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions

Abstract

The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.

5 pages, 2 figures + Supplemental material

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• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study