Strain-induced magnetic transitions in half-fluorinated single layers of BN, GaN and graphene

Abstract

Recently, extensive experimental and theoretical studies on single layers of BN, GaN and graphene have stimulated enormous interest in exploring the properties of these sheets by decorating their surfaces. In the present work we discuss half-fluorinated single layers of BN, GaN and graphene, in the context of intercoupling between strain and magnetic property. First-principles calculations reveal that the energy difference between ferromagnetic and antiferromagnetic couplings increases significantly with strain increasing for half-fluorinated BN, GaN and graphene sheets. More surprisingly, the half-fluorinated BN and GaN sheets exhibit intriguing magnetic transitions between ferromagnetism and antiferromagnetism by applying strain, even giving rise to half-metal when the sheets are under compression of 6%. It is found that the magnetic coupling as well as the strain-dependent magnetic transition behavior arise from the combined effects of both through-bond and p–p direct interactions. Our work offers a new avenue to facilitate the design of controllable and tunable spin devices.