Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MA: Fachverband Magnetismus

MA 11: Electron Theory of Magnetism and Correlations (joint session MA/TT)

MA 11.4: Vortrag

Montag, 9. März 2026, 15:45–16:00, POT/0151

Electronic structure, magnetic and optical properties of antiferromagnetic 3d-oxides from a Wannier-localized optimally-tuned screened range-separated hybrid functional — •Alexander Shick^1,2, Guy Ohad², Jeffrey Neaton^3,4, and Leeor Kronik² — ¹FZU-Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic — ²Weizmann Institute of Science, Rehovoth, Israel — ³University of California, Berkeley, USA — ⁴Lawrence Berkeley National Laboratory, Berkeley, USA

We apply the recently developed Wannier-localized, optimally tuned, screened range-separated hybrid (WOT-SRSH) functional to prototypical bulk antiferromagnetic insulators — MnO, NiO, and hematite (Fe₂O₃). Comparison to calculations based on well-established functionals, namely PBE0, and HSE06, as well as to self-consistent quasiparticle GW and dynamic mean field theory calculations, and to experiment, shows that the WOT-SRSH functional provides a good quantitative description of band gaps, spin magnetic moments, photoemission, and optical absorption spectra. This establishes WOT-SRSH as a uniform, non-empirical framework for band theory of electronic, magnetic, and optical properties of magnetic insulators.

Keywords: hybrid functionals; non-local electron correlations; band gap; optical properties; antiferromagnetism