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




Magnetism in 2D BN$ {1-x}$O$ x$ and B$ {1-x}$Si$ x$N: polarized itinerant and local electrons - Condensed Matter > Materials Science - Download this document for free, or read online. Document in PDF available to download.

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.



Author: Ru-Fen Liu, Ching Cheng

Source: https://arxiv.org/







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