Zn和Cd掺杂的SnO2铁磁性的第一性原理研究.docVIP

  First-principles study of ferromagnetism in Zn- and Cd-doped SnO2# Yang Hui, Han Ruilin, Yan Yu** 5 10 15 20 25 30 35 40 (Department of Physics, Jilin University, ChangChun 130012) Abstract: The electronic structures and magnetic properties of Zn- and Cd-doped SnO2 are investigated using first-principles calculations within the generalized gradient approximation (GGA) and GGA+U scheme. The substitutional Zn and Cd atom introduce holes in the 2p orbitals of the O atoms, respectively, and the introduced holes are mostly confined to the minority-spin states. The magnetic moment induced by doping mainly comes from the 2p orbitals of the O atoms, among which the moment of the first neighboring O atoms around the dopant are the biggest. The U correction for the anion-2p states obviously increases the moment of the first neighboring O atoms and transforms the ground states of the doped SnO2 from half-metallic to insulating. The magnetic coupling between the moments induced by two dopants is ferromagnetic and the origin of ferromagnetic coupling can be attributed to the p-d hybridization interaction involving holes. Keywords: SnO2; ferromagnetism; first-principle 0 Introduction Following the theoretical prediction of room-temperature ferromagnetism, diluted magnetic semiconductors (DMS) have received considerable attention because of their promising applications in spintronic devices. For practical applications, it is required that DMS are ferromagnetic at room or higher temperatures. High-temperature ferromagnetism has been reported in a number of transition-metal (TM)-doped semiconducting oxides and nitrides.[1-6] It was found, however, that the magnetic TM dopants in TM-doped semiconductors segregate to form ferromagnetic clusters, precipitates or secondary phases.[7-9] These extrinsic magnetic behaviors are undesirable for the practical applications of DMS, and also result in the controversy about the origin of the observed ferromagnetism in TM-doped semiconductor