# First-principles-based method for electron localization: Application to monolayer hexagonal boron nitride

## TL;DR

This paper introduces a first-principles-based method to analyze electron localization in disordered materials, demonstrating how vacancies in monolayer hexagonal boron nitride can induce a transition from insulator to metal.

## Contribution

The paper develops a novel many-body typical medium dynamical cluster approximation method for studying disorder-induced electron localization in materials.

## Key findings

- Boron vacancies can turn h-BN into a correlated metal.
- Conduction may occur at vacancy concentrations as low as 1%.
- The method distinguishes localized and delocalized states via local density of states distribution.

## 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.