Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard U corrections from ACBN0

Kevin J. May and Alexie M. Kolpak
Phys. Rev. B 101, 165117 – Published 15 April 2020
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Abstract

The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites ABO3, makes them a material family of interest in many research areas, but the drastically different electronic structures possible in these oxides raises challenges in describing them accurately within density functional theory (DFT) and related methods. Here, we evaluate the ability of the ACBN0, a recently developed first-principles approach to computing the Hubbard U correction self-consistently, to describe the structural and electronic properties of the first-row transition metal perovskites with B=VNi. ACBN0 performs competitively with hybrid functional approaches such as the Heyd-Scuseria-Ernzerhof functional even when they are optimized empirically, at a fraction of the computational cost. ACBN0 also describes both the structure and band gap of the oxides more accurately than a conventional Hubbard U correction performed by using U values taken from the literature.

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  • Received 29 May 2019
  • Revised 18 February 2020
  • Accepted 24 March 2020

DOI:https://doi.org/10.1103/PhysRevB.101.165117

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Kevin J. May* and Alexie M. Kolpak

  • Department of Mechanical Engineering and Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *Present address: Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA; kmay@mit.edu
  • kolpak@mit.edu

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Issue

Vol. 101, Iss. 16 — 15 April 2020

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