Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions

2015/08/29 by Priyanka Seth, P. Hansmann, Philipp Hansmann +4 · 33 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Condensed matter physics #Coulomb #Electron #Electronic and Structural Properties of Oxides #Electronic structure #Magnetic and transport properties of perovskites and related materials #Physics #Quantum mechanics #Statistical physics #cond-mat.str-el

paper · pdf · doi:10.1103/physrevlett.119.056401

published in Physical Review Letters 119(5), 056401 (American Physical Society) · 5 pages, 2 figures + Supplemental material

arxiv created 2015/08/29 · openalex publication_date 2017/08/04 · arxiv updated 2017/08/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

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.

Citations

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• Correlated electronic structure and chemical bonding of cerium pnictides andγ-Ce
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• Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Magnetic susceptibility of cerium: An LDA+DMFT study
• Realistic many-body models for manganese monoxide under pressure
• NiO: Correlated Band Structure of a Charge-Transfer Insulator