Half-metallicity and electronic structures for wurtzite YC and YC/ZnS ( 1 0 1 ¯ 0 ) interface: By GGA and GGA+mBJ calculation AITranslate

Basic Information:

DOI：https://doi.org/10.1016/j.commatsci.2013.10.011

Chinese Library Classification Number:

Citation Information:

Highlights • Wurtzite YC is typical half metallic ferromagnet with 0.65 eV half-metallic gap. • p–d Hybridization mechanism play crucial role in forming the half-metallicity. • Negative cohesive energy imply YC alloy is more stable. • Energy difference between NaCl and wurtzite indicate YC could be realized. • Half-metallicity for YC/ZnS indicates ZnS is best substrate to fabricate YC film. 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. Graphical abstract Spin-polarized band structures for wurtzite YC at their predicted equilibrium lattice constants are shown. The left (right) column indicates the calculations are performed by using the GGA and GGA+mBJ, respectively. The red dot (blue) lines represent the up (down) spin channels. The horizontal short dash dot line indicates the Fermi level at 0 eV. Download : Download full-size image