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Electronic properties of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional

ORAL

Abstract

Accurate prediction of fundamental band gaps of crystalline solid-state systems, entirely within density functional theory, has been a long-standing challenge. Previously, we developed a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional [1]. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation. Here we present applications of the method to band gaps of more complex semiconductors and insulators, including halide perovskites and metal oxides, demonstrating quantitative accuracy.

[1] D. Wing et al., PNAS 118, e2104556118 (2021).

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Presenters

  • Guy Ohad

    Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel, Weizmann Institute for Science

Authors

  • Guy Ohad

    Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel, Weizmann Institute for Science

  • Dahvyd Wing

    Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Marina R Filip

    University of Oxford, Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.

  • Ayala V Cohen

    Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Jonah B Haber

    University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Stephen E Gant

    University of California, Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Francisca Sagredo

    Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano

  • Leeor Kronik

    Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel