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

Alexander B. Shick1,2,*, Guy Ohad2, Jeffrey B. Neaton3,4,5, and Leeor Kronik2

  • *Contact author: shick@fzu.cz
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Phys. Rev. Materials 10, 103804 – Published 16 October, 2026

DOI: https://doi.org/10.1103/126j-3fts

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 (Fe2O3), and chromia (Cr2O3). 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.

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The Editors of Physical Review Materials are pleased to present the Collection on Advances in Computational Methods for Materials Research, highlighting cutting-edge developments in modeling, prediction, and interpretation of materials behavior. The Collection is being guest-edited by Axel Gross of Ulm University (Germany), Seán Kavanagh of the University of Cambridge (UK), and Shiyou Chen of Fudan University (China). Every article published in this collection underwent a rigorous peer review process, adhering to the same high standards applied to all papers. The Physical Review Materials editorial team managed the peer review and made all editorial decisions.

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Phys. Rev. Materials 10, 103804– Published 16 October, 2026
  • Received 22 March 2026
  • Accepted 23 September 2026
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