Half-metallicity and electronic structures for wurtzite YC and YC/ZnS [formula omitted] interface: By GGA and GGA+mBJ calculation

Abstract

Using the full potential linearized augment plane wave method with the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson as the exchange correlation, the half-metallicity, electronic structures, and cohesive properties for wurtzite YC alloy are investigated. Calculations show wurtzite YC is half-metallic ferromagnet. The total magnetic moment is 2.00μB per unit cell. Electronic structures show half-metallic gap is 0.65eV and p–d hybridization mechanism plays crucial role in forming the half-metallic ferromagnetism. Stable ferromagnetic ground state, large half-metallic gap, negative cohesive energy, as well as the half-metallicity in YC/ZnS (101¯0) heterostructure suggest wurtzite YC would be potential half-metallic electrode for wide gap semiconductors in spintronic applications.