潘燕飞-摘要.doc

First-principles study of vacancies in hybrid BN zigzag nanoribbons ABSTRACT We study the magnetism of hybrid boron nitride zigzag nanoribbons with B and N vancancies, based on the first principles. Our calculations predict the spingapless semiconductor configurations. The hybrid BN zigzag nanoribbons show spin-polarized states well localized at the atoms near to both B and N vacancies, except when the distance between the nearest N vancancies is very small. The spin splitting energe increasing while the distance between the nearest vacancies increasing. We show that the high spin state with magnetic moment of 1μB at each N vacancy, while 3μB at each B vacancy. By changing the the distance between the nearest vacancies, present metallic --->spingapless semiconducting --->semiconducting transitisions.