Work

Electronic structure and optical properties of antiferromagnetic 3 d -oxides from a Wannier-localized optimally tuned screened range-separated hybrid functional

Year: 2026

Type: article

Abstract: We apply the recently developed nonempirical Wannier-localized, optimally tuned, screened range-separated hybrid (WOT-SRSH) functional to prototypical bulk antiferromagnetic insulators—MnO, NiO, hematite ( Fe 2 O 3 ), and chromia ( Cr 2 O 3 ). Comparison to calculations based on well-established functionals, namely PBE0 and HSE06, as well as to self-consistent quasiparticle GW, dynamic mean-field theory calculations, and experiment, shows that the WOT-SRSH functional provides a good quantitative description of fundamental band gaps, spin magnetic moments, and photoemission and optical absorption spectra. Our calculations establish WOT-SRSH as an effective framework for predictive calculations of electronic, magnetic, and optical properties of magnetic insulators, as well as establishing it as an attractive starting point for subsequent many-body calculations.

Source: Physical Review Materials

DOI: 10.1103/126j-3fts

Authors: Alexander B. Shick, Guy Ohad, Jeffrey B. Neaton, Leeor Kronik

Institutions: Czech Academy of Sciences, Institute of Sociology, FZU - Institute of Physics of the Czech Academy of Sciences, Weizmann Institute of Science, Lawrence Berkeley National Laboratory, University of California, Berkeley

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: U.S. Department of Energy, American Committee for the Weizmann Institute of Science, Grantová Agentura České Republiky, Israel Science Foundation

OpenAlex ID: W7222536583

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Cites: 118

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