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arXiv · 1508.07466

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

Priyanka Seth·Philipp Hansmann·Ambroise van Roekeghem·Loig Vaugier·Silke Biermann
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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.

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Priyanka Seth, Philipp Hansmann, Ambroise van Roekeghem, Loig Vaugier, Silke Biermann. 2015-08-29. Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions. https://doi.org/10.1103/physrevlett.119.056401

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