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High‐Throughput Electronic Structures and Ferroelectric Interfaces of HfO 2 by GGA+ U ( d,p ) Calculations
Author(s) -
Guo Yuzheng,
Zhang Zhaofu,
Robertson John
Publication year - 2021
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.202100295
Subject(s) - ferroelectricity , materials science , atomic orbital , vacancy defect , ab initio , condensed matter physics , electronic structure , tin , symmetry (geometry) , band gap , hybrid functional , density functional theory , computational chemistry , physics , chemistry , optoelectronics , quantum mechanics , dielectric , geometry , mathematics , metallurgy , electron
The electronic structure, vacancy symmetry, defect levels, ferroelectric phases, and interface properties of HfO 2 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 5 d orbitals and O 2 p 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 HfO 2 configurations by rapid ab initio molecular dynamics calculations.