# Magnetism in 2D BN${1-x}$O$x$ and B${1-x}$Si$x$N: polarized itinerant and local electrons - Condensed Matter > Materials Science

Magnetism in 2D BN${1-x}$O$x$ and B${1-x}$Si$x$N: polarized itinerant and local electrons - Condensed Matter > Materials Science - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Abstract: We use density functional theory based first-principles methods to study themagnetism in a 2D hexagonal BN sheet induced by the different concentrations ofoxygen and silicon atoms substituting for nitrogen O$\mathrm{N}$ and boronSi$\mathrm{B}$ respectively. We demonstrate the possible formation of threedistinct phases based on the magnetization energy calculated self-consistentlyfor the ferromagnetic ME${\mathrm{FM}}$ and antiferromagneticME${\mathrm{AFM}}$ states, i.e. the paramagnetic phase withME${\mathrm{FM}}$=ME${\mathrm{AFM}}$, the ferromagnetic phase withME${\mathrm{FM}}$$>$ME${\mathrm{AFM}}$ and finally the polarized itinerantelectrons with finite ME${\mathrm{FM}}$ but zero ME${\mathrm{AFM}}$. Whilethe O$\mathrm{N}$ system was found to exist in all three phases, no tendencytowards the formation of the polarized itinerant electrons was observed for theSi$\mathrm{B}$ system though the existence of the other two phases wasascertained. The different behavior of these two systems is associated with thediverse features in the magnetization energy as a function of the oxygen andsilicon concentrations. Finally, the robustness of the polarized itinerantelectron phase is also discussed with respect to the O substitute atomdistributions and the applied strains to the system.

Autor: Ru-Fen Liu, Ching Cheng

Fuente: https://arxiv.org/