Title: First-principles-based method for electron localization: Application to monolayer hexagonal boron nitride,
Abstract: We present a first-principles-based many-body typical medium dynamical
cluster approximation method for characterizing electron localization in
disordered structures. This method applied to monolayer hexagonal boron nitride
shows that the presence of a boron vacancies could turn this wide-gap insulator
into a correlated metal. Depending on the strength of the electron
interactions, these calculations suggest that conduction could be obtained at a
boron vacancy concentration as low as $1.0\%$. We also explore the distribution
of the local density of states, a fingerprint of spatial variations, which
allows localized and delocalized states to be distinguished. The presented
method enables the study of disorder-driven insulator-metal transitions not
only in $h$-BN but also in other physical materials.