Role of long-range exact exchange in polaron charge transition levels: The case of MgO

Dahvyd Wing, Jack Strand, Thomas Durrant, Alexander L. Shluger, and Leeor Kronik
Phys. Rev. Materials 4, 083808 – Published 24 August 2020
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Abstract

Predicting the degree of localization and calculating the trapping energies of polarons in insulators by density functional theory (DFT) is challenging. Hybrid functionals are often reparametrized to obtain accurate results and the a priori selection of these parameters is still an open question. Here we test the accuracy of several range-separated hybrid functionals, all reparametrized to produce an accurate band gap, by calculating the charge transition levels (CTLs) of experimentally well-studied hole polaron defect centers in MgO. We show that the functional with screened long-range exact exchange is moderately but consistently more accurate than functionals which do not include long-range exact exchange. We provide evidence that the source of the improved accuracy is the eigenvalue associated with the valence band maximum of the bulk material. We discuss the extent to which this accuracy relates to Koopmans' compliance of the defect energy level.

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  • Received 5 June 2020
  • Accepted 29 July 2020

DOI:https://doi.org/10.1103/PhysRevMaterials.4.083808

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dahvyd Wing1, Jack Strand2, Thomas Durrant2, Alexander L. Shluger2, and Leeor Kronik1

  • 1Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
  • 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom

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Issue

Vol. 4, Iss. 8 — August 2020

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