Comparing Meta-GGAs, +U Corrections, and Hybrid Functionals for Polaronic Point Defects in Layered MnO${}_2$, NiO${}_2$, and KCoO${}_2$

Raj K. Sah, Michael J. Zdilla, Eric Borguet +1

Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry op…