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High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations

Yuzheng Guo Orcid Logo, Zhaofu Zhang, John Robertson

physica status solidi (RRL) – Rapid Research Letters, Volume: 15, Issue: 10, Start page: 2100295

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1002/pssr.202100295

Abstract

The electronic structure, vacancy symmetry, defect levels, ferroelectric phases, and interface properties of HfO2 are studied using a GGA + U(d,p) approach, a simplified version of the ACBN0 method. Introducing an on-site Coulomb interaction to both Hf 5d orbitals and O 2p orbitals reproduces the ex...

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Published in: physica status solidi (RRL) – Rapid Research Letters
ISSN: 1862-6254 1862-6270
Published: Wiley 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa57424
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first_indexed 2021-08-18T15:10:24Z
last_indexed 2021-11-17T04:24:26Z
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spelling 2021-11-16T11:42:17.3087799 v2 57424 2021-07-19 High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2021-07-19 GENG The electronic structure, vacancy symmetry, defect levels, ferroelectric phases, and interface properties of HfO2 are studied using a GGA + U(d,p) approach, a simplified version of the ACBN0 method. Introducing an on-site Coulomb interaction to both Hf 5d orbitals and O 2p orbitals reproduces the experimental bandgap, gives band energies similar to those of hybrid functionals, gives the correct symmetry for the oxygen vacancy, and describes the Schottky barriers at the metallic contacts like TiN correctly. The energetics of phase energies and strain arising from different ferroelectric–electrode interfaces are tested. The GGA + U(d,p) approach is a useful tool to study various HfO2 configurations by rapid ab initio molecular dynamics calculations. Journal Article physica status solidi (RRL) – Rapid Research Letters 15 10 2100295 Wiley 1862-6254 1862-6270 electronic structures; ferroelectrics; HfO2; interfaces 1 10 2021 2021-10-01 10.1002/pssr.202100295 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University SU Library paid the OA fee (TA Institutional Deal) EPSRC; Supercomputing Wales; EPSRC Tier2 HPC RAP EP/P005152/1; SCW1070; CS129 2021-11-16T11:42:17.3087799 2021-07-19T18:20:48.7363818 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Yuzheng Guo 0000-0003-2656-0340 1 Zhaofu Zhang 2 John Robertson 3 57424__20669__e22c4a2a061a46d89b10b7b0ef5a58e7.pdf 57424.pdf 2021-08-18T16:10:42.8932562 Output 1783930 application/pdf Version of Record true © 2021 The Authors. This is an open access article under the terms of the Creative Commons Attribution License true eng http://creativecommons.org/licenses/by/4.0/
title High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
spellingShingle High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
Yuzheng Guo
title_short High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
title_full High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
title_fullStr High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
title_full_unstemmed High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
title_sort High-Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Yuzheng Guo
Zhaofu Zhang
John Robertson
format Journal article
container_title physica status solidi (RRL) – Rapid Research Letters
container_volume 15
container_issue 10
container_start_page 2100295
publishDate 2021
institution Swansea University
issn 1862-6254
1862-6270
doi_str_mv 10.1002/pssr.202100295
publisher Wiley
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering
document_store_str 1
active_str 0
description The electronic structure, vacancy symmetry, defect levels, ferroelectric phases, and interface properties of HfO2 are studied using a GGA + U(d,p) approach, a simplified version of the ACBN0 method. Introducing an on-site Coulomb interaction to both Hf 5d orbitals and O 2p orbitals reproduces the experimental bandgap, gives band energies similar to those of hybrid functionals, gives the correct symmetry for the oxygen vacancy, and describes the Schottky barriers at the metallic contacts like TiN correctly. The energetics of phase energies and strain arising from different ferroelectric–electrode interfaces are tested. The GGA + U(d,p) approach is a useful tool to study various HfO2 configurations by rapid ab initio molecular dynamics calculations.
published_date 2021-10-01T04:13:09Z
_version_ 1763753894292226048
score 11.012678

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