2021
DOI: 10.1002/pssr.202100295
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High‐Throughput Electronic Structures and Ferroelectric Interfaces of HfO2 by GGA+U(d,p) Calculations

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… Show more

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Cited by 5 publications
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