Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions
Seth P, Hansmann P, Van Roekeghem A, Vaugier L, Biermann S (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 119
Journal Issue: 5
DOI: 10.1103/PhysRevLett.119.056401
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.
Authors with CRIS profile
Involved external institutions
Max-Planck-Institut für Festkörperforschung
Germany (DE)
École Polytechnique - Université Paris-Saclay
France (FR)
Germany (DE)
École Polytechnique - Université Paris-Saclay
France (FR)
How to cite
APA:
Seth, P., Hansmann, P., Van Roekeghem, A., Vaugier, L., & Biermann, S. (2017). Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions. Physical Review Letters, 119(5). https://dx.doi.org/10.1103/PhysRevLett.119.056401
MLA:
Seth, Priyanka, et al. "Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions." Physical Review Letters 119.5 (2017).
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