二维BN的磁性掺杂-物理学专业论文.docxVIP

关键词：单层六角氮化硼；过渡金属原子；吸附；自旋极化；密度泛函理论；Ni 小 团簇 Abstract Analogue to graphene, BN sheet, a wide gap semiconductor, has been successfully fabricated in experiments. BN sheet has aroused extensive research interest due to its many intriguing properties such as high chemical stabilities, excellent mechanical properties, and high thermal conductivities. The electronic and magnetic properties of BN sheets can be effectively modulated by the existence of transition-metal (TM). In present work, we systematically study electronic and magnetic properties of BN sheet with TM atoms adsorption. The corresponding results as follows. We study the adsorption energy, electronic structures and magnetic properties of single TM (V, Cr, Mn, Fe, Co and Ni) adsorbed on BN sheet based on both LSDA and GGA. We find that the stable adsorption configuration and adsorption type depend on the choice of the exchange–correlation functional (GGA or LDA), which derives from the over-binding shortcoming of LDA. In view of the well-known over-binding shortcoming of LSDA, the choice of the exchange–correlation functional is important for theoretical predication of the TM adsorbed BN sheet based on first-principles method. Our results indicate that 3d TM can adsorb on the BN sheet stably and some systems show magnetism. Furthermore, for V, Cr, Mn, Fe and Co adsorbed BN sheet, the spin polarization is found to be 100% at Fermi level or the highest occupied molecular orbital (HOMO), which can be used as potential spin-filtering material in spintronics. We study the geometries, magnetic and electronic properties of the hetero-dimer (NiV, NiCr, NiMn, NiFe and NiCo) adsorbed on BN sheet. Our results show that the adsorption energies are largely lower than that of single adatom cases. The most stable configurations for hetero-dimer is that dimer bond axis is nearly perpendicular to BN sheet at different sites. Both NiV and NiCr dimers are anti-ferromagnetic coupling. Whereas NiMn, NiFe and NiCo dimers are fe