Elucidating the Surface Properties of Sr3PbO Inverse-Perovskite Topological Insulator: A First-Principles Study

Muhammad Bilal; Syed Muhammad Alay-e-Abbas; Ghulam Abbas; Farrukh Javed; Waqas Zulfiqar; Nasir Amin

doi:10.1002/pssb.202300373

Elucidating the Surface Properties of Sr₃PbO Inverse-Perovskite Topological Insulator: A First-Principles Study

Muhammad Bilal, Syed Muhammad Alay-e-Abbas, Ghulam Abbas, Farrukh Javed, Waqas Zulfiqar, Nasir Amin

Namur Institute of Structured Matter

Research output: Contribution to journal › Article › peer-review

Abstract

The emergence of robust surface electronic states in topological insulators such as bulk Sr₃PbO inverse-perovskite makes them suitable candidates for spintronic devices and solid-state quantum computers. Herein, the atomic structure, surface energetics, and electronic properties of Sr₃PbO inverse-perovskite Sr₂O (SO)-terminated and SrPb-terminated (001) surfaces are examined using density functional theory. A comparison of the computed structural properties of SO-termianted and SrPb-terminated (001) surfaces reveals maximum surface rumpling and changes in interlayer distances for the SrPb-terminated surface of Sr₃PbO. However, the calculated surface energies indicate that both SO-termianted and SrPb-terminated (001) surfaces of Sr₃PbO are energetically feasible, indicating that these surfaces can coexist in a polycrystalline sample of this material. Due to the presence of Pb in Sr₃PbO, a comprehensive examination of the electronic structure of bulk and supercell slab structures of Sr₃PbO by taking spin–orbit coupling effects into consideration is conducted. Noninsulating nature of electronic structure for the two possible (001) terminations of Sr₃PbO is found. The domination of Pb-6p states at the Fermi energy and the hole screening observed at the SrPb-terminated surface of Sr₃PbO support the p-type nature observed in the experiment.

Original language	English
Article number	2300373
Journal	Physica Status Solidi. B : Basic Research
Volume	261
Issue number	2
Early online date	2023
DOIs	https://doi.org/10.1002/pssb.202300373
Publication status	Published - 23 Nov 2023

Funding

The authors are grateful to the Higher Education Commission of Pakistan for financial support under the National Research Program for Universities grant no. 7107/Punjab/NRPU/R&D/ HEC/2017. S.M.A.A. thank the Knut and Alice Wallenberg Foundation and Kempestiftelserna (Sweden) for financial support. The calculations were enabled by computational resources supported by Computational Materials Modeling Laboratory of the Department of Physics, Government College University, Faisalabad, and resources provided by the Swedish National Infrastructure for Computing (SNIC) at HPC2N and NSC partially funded by the Swedish Research Council through grant agreement no. 2018‐05973.

Funders	Funder number
National Research Program for Universities	7107/Punjab/NRPU/R&D/ HEC/2017
Knut och Alice Wallenbergs Stiftelse
Vetenskapsrådet	2018‐05973
Vetenskapsrådet
Kempestiftelserna
Higher Education Commision, Pakistan
National Supercomputer Centre, Linköpings Universitet

Keywords

(001) surfaces
density functional theory
spin–orbit coupling
topological insulators

Access to Document

10.1002/pssb.202300373

Cite this

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title = "Elucidating the Surface Properties of Sr3PbO Inverse-Perovskite Topological Insulator: A First-Principles Study",

abstract = "The emergence of robust surface electronic states in topological insulators such as bulk Sr3PbO inverse-perovskite makes them suitable candidates for spintronic devices and solid-state quantum computers. Herein, the atomic structure, surface energetics, and electronic properties of Sr3PbO inverse-perovskite Sr2O (SO)-terminated and SrPb-terminated (001) surfaces are examined using density functional theory. A comparison of the computed structural properties of SO-termianted and SrPb-terminated (001) surfaces reveals maximum surface rumpling and changes in interlayer distances for the SrPb-terminated surface of Sr3PbO. However, the calculated surface energies indicate that both SO-termianted and SrPb-terminated (001) surfaces of Sr3PbO are energetically feasible, indicating that these surfaces can coexist in a polycrystalline sample of this material. Due to the presence of Pb in Sr3PbO, a comprehensive examination of the electronic structure of bulk and supercell slab structures of Sr3PbO by taking spin–orbit coupling effects into consideration is conducted. Noninsulating nature of electronic structure for the two possible (001) terminations of Sr3PbO is found. The domination of Pb-6p states at the Fermi energy and the hole screening observed at the SrPb-terminated surface of Sr3PbO support the p-type nature observed in the experiment.",

keywords = "(001) surfaces, density functional theory, spin–orbit coupling, topological insulators",

author = "Muhammad Bilal and Alay-e-Abbas, \{Syed Muhammad\} and Ghulam Abbas and Farrukh Javed and Waqas Zulfiqar and Nasir Amin",

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AB - The emergence of robust surface electronic states in topological insulators such as bulk Sr3PbO inverse-perovskite makes them suitable candidates for spintronic devices and solid-state quantum computers. Herein, the atomic structure, surface energetics, and electronic properties of Sr3PbO inverse-perovskite Sr2O (SO)-terminated and SrPb-terminated (001) surfaces are examined using density functional theory. A comparison of the computed structural properties of SO-termianted and SrPb-terminated (001) surfaces reveals maximum surface rumpling and changes in interlayer distances for the SrPb-terminated surface of Sr3PbO. However, the calculated surface energies indicate that both SO-termianted and SrPb-terminated (001) surfaces of Sr3PbO are energetically feasible, indicating that these surfaces can coexist in a polycrystalline sample of this material. Due to the presence of Pb in Sr3PbO, a comprehensive examination of the electronic structure of bulk and supercell slab structures of Sr3PbO by taking spin–orbit coupling effects into consideration is conducted. Noninsulating nature of electronic structure for the two possible (001) terminations of Sr3PbO is found. The domination of Pb-6p states at the Fermi energy and the hole screening observed at the SrPb-terminated surface of Sr3PbO support the p-type nature observed in the experiment.

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