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Updated: Feb 22, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of
Priyanka Seth1, Philipp Hansmann1,2, Ambroise van Roekeghem1,3
1Centre de Physique Théorique, Ecole Polytechnique, CNRS, Université Paris-Saclay, 91128 Palaiseau, France.
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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