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arXiv · 1701.03842

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

C. Ekuma·V. Dobrosavljević·D. Gunlycke
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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.

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C. Ekuma, V. Dobrosavljević, D. Gunlycke. 2017-03-22. First-principles-based method for electron localization: Application to monolayer hexagonal boron nitride. https://doi.org/10.1103/physrevlett.118.106404

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