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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...
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