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

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 2.00 μB per unit cell. Electronic structures show half-metallic gap is 0.65 eV 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 ( 1 0 1 ¯ 0 ) heterostructure suggest wurtzite YC would be potential half-metallic electrode for wide gap semiconductors in spintronic applications.