Systematic DFT study finds large differences between functionals and disorder models in predicted ferroelectric phase stability for AlScN and AlBN, with SQS+SCAN most consistent and a 5-fold hexagonal phase identified as metastable.
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Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides
Systematic DFT study finds large differences between functionals and disorder models in predicted ferroelectric phase stability for AlScN and AlBN, with SQS+SCAN most consistent and a 5-fold hexagonal phase identified as metastable.