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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
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa57424
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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 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.
Keywords: electronic structures; ferroelectrics; HfO2; interfaces
College: Faculty of Science and Engineering
Funders: EPSRC; Supercomputing Wales; EPSRC Tier2 HPC RAP
Issue: 10
Start Page: 2100295

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