You are here

First-principles-based Method For Electron Localization

Title: First-principles-based Method For Electron Localization: Application To Monolayer Hexagonal Boron Nitride.
6 views
1 downloads
Name(s): Ekuma, C. E., author
Dobrosavljevic, V., author
Gunlycke, D., author
Type of Resource: text
Genre: Journal Article
Text
Journal Article
Date Issued: 2017-03-10
Physical Form: computer
online resource
Extent: 1 online resource
Language(s): English
Abstract/Description: We present a first-principles-based many-body typical medium dynamical cluster approximation and density function theory method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the presence of 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.
Identifier: FSU_libsubv1_wos_000396047700006 (IID), 10.1103/PhysRevLett.118.106404 (DOI)
Keywords: graphene, nanoribbons, states, alloys, bands, defects, metal-insulator-transition, nanosheets, nanotubes, wannier functions
Publication Note: The publisher's version of record is available at https://doi.org/10.1103/PhysRevLett.118.106404
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000396047700006
Owner Institution: FSU
Is Part Of: Physical Review Letters.
0031-9007
Issue: iss. 10, vol. 118

Choose the citation style.
Ekuma, C. E., Dobrosavljevic, V., & Gunlycke, D. (2017). First-principles-based Method For Electron Localization: Application To Monolayer Hexagonal Boron Nitride. Physical Review Letters. Retrieved from http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000396047700006