Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides

Alejandro Mercado Tejerina, Peng Chen, Keisuke Yazawa +3

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using de…