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

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.