Interface magnetism and electronic structure: ZnO(0001)/Co3O4(111)

Article

关键词: CO-DOPED ZNO;    GAS-SENSING APPLICATIONS;    DFT PLUS U;    CO3O4/ZNO NANOCOMPOSITES;    SPINEL CO3O4;    SURFACE;    SEMICONDUCTORS;    OXIDATION;    COBALT;    FERROMAGNETISM;   

DOI  :  10.1103/PhysRevB.97.125304

来源: SCIE

【 摘 要 】

We have studied the structural, electronic, and magnetic properties of spinel Co3O4(111) surfaces and their interfaces with ZnO(0001) using density functional theory within the generalized gradient approximation with the on-site Coulomb repulsion term. Two possible forms of spinel surface, containing Co2+ or Co3+ ions and terminated with either cobalt or oxygen ions, were considered, as well as their interface with zinc oxide. Our calculations demonstrate that Co3+ ions attain nonzero magnetic moments at the surface and interface, in contrast to the bulk, where they are not magnetic, leading to the ferromagnetic ordering. Since heavily Co doped ZnO samples can contain a Co3O4 secondary phase, such magnetic ordering at the interface might explain the origin of the magnetism in such diluted magnetic semiconductors.

【 授权许可】

Free