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Instability of ABO3 perovskite surfaces induced by vacancy formation (A=Ca,Sr,Ba; B=Ti,Zr,Sn)

Ned Thaddeus Taylor1,*, Michael Thomas Morgan1,2,3,4, and Steven Paul Hepplestone1,†

  • *Contact author: n.t.taylor@exeter.ac.uk
  • †Contact author: s.p.hepplestone@exeter.ac.uk
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Phys. Rev. B 112, 045308 – Published 8 July, 2025

DOI: https://doi.org/10.1103/w683-tvc4

Abstract

This work presents a first-principles study of the (001) surface energetics of nine ABO3 perovskites (A=Ca,Sr,Ba; B=Ti,Zr,Sn), with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behavior of vacancies as a function of depth from the surface in these perovskites is carried out, and results are compared to formation of the vacancies in bulk. Combining results from these investigations reveals a general trend for all nine perovskites: the undefected AO surface is more energetically favorable to form than the BO2 surface. This dominance of the AO over the BO2 surface is further enforced by the phase diagrams of perovskite surfaces. However, A-site vacancies at the AO surface are far more favorable (1–2 eV lower in energy) than B-site vacancies at the BO2 surface. Charged vacancies only drive this further under oxygen-rich conditions, showing a smaller range of stability for the AO than the BO2 surface. These results indicate that, while the AO surface is easier to form, the BO2 surface will display better long-term stability, making it more suitable for use in potential applications. This study furthers the understanding of oxide perovskite (001)-terminated surface stability, which will aid in surface growth and manufacturing.

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Phys. Rev. B 112, 045308– Published 8 July, 2025
  • Received 25 May 2023
  • Revised 23 April 2025
  • Accepted 4 June 2025
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