Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Yoo, Su-Hyun; Todorova, Mira; Wickramaratne, Darshana; Weston, Leigh; Walle, Chris G.  Van de; Neugebauer, Jörg

doi:10.1038/s41524-021-00529-1

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Journal Article · Thu Apr 29 04:00:00 EDT 2021 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-021-00529-1· OSTI ID:1851420

^[1]; ; ; Weston, Leigh; ;

OSTI

Abstract

The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0010689

OSTI ID:: 1851420

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

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