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MA: Fachverband Magnetismus
MA 10: Electron Theory of Magnetism and Correlations/Other Theory
MA 10.9: Talk
Monday, March 18, 2024, 17:15–17:30, EB 107
Modeling non-local Coulomb interaction in 2D Van der Waals materials using the DFT+U+V method — •Wejdan Beida1,2, Gustav Bihlmayer1, Gregor Michalicek1, Daniel Wortmann1, Ersoy Sasioglu3, and Stefan Blügel1 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Physics Department, RWTH-Aachen University, 52062 Aachen, Germany — 3Institute of Physics, Martin Luther University Halle-Wittenberg, 06120 Halle (Saale), Germany
For bilayer graphene it was found the non-local Coulomb interaction, denoted as V, is crucial for the description of the electronic structure [1]. In this presentation, we extend the investigation to 2D van der Waals materials characterized by covalent bonds between magnetic 3d-transition metal atoms and atoms possessing polarizable and delocalized p-electrons. To address this, we have theoretically formalized the incorporation of this interaction into a Hamiltonian model system and found renormalization of the magnetic interactions. Subsequently, we have implemented this theoretical framework into our FLEUR code [2], which is based on the Full-potential Linearized Augmented Plane Wave method. We comprehensively examined the impact of V on the electronic properties using the DFT+U+V approach. V-values have been determined from microscopic theory on the level of constrained random phase approximation.
[1] Wehling, T. O., et al. Physical Review Letters 106.236805 (2011). [2]FLEUR: https//doi.org/10.5281/zenodo.7778444
Keywords: cRPA; non local interaction; van der Waals; Coulomb; Fleur