Electronic structure and magnetic properties of the (001), (111) and (110) surfaces of ScC with zinc blende structure

In this paper, the first-principles full-potential linearized augmented plane-wave method (FPLAPW) is implemented to investigate the structural, magnetic, and electronic properties of (001), (111) and (110) surfaces of zinc blende (ZB) structure of ScC. At the equilibrium lattice constant (5.121 angstrom), the half-metallicity preserved in the bulk ScC, is destroyed at both Sc(C)-terminated (001), Sc(C)-terminated (111) surfaces, as well as the ScC-terminated (110) surfaces and subsurfaces. In this study, the atomic magnetic moments were calculated, and the findings indicated that the magnetic moments are increased at the C-terminated (001), and (111) surfaces and decreased at both Sc-terminated (001) and (111) surfaces and the ScC-terminated (110) surface. The magnetic moments also increased at the Sc-terminated (001) and (111) subsurfaces, while they decreased at the C -terminated (001) and (111) subsurfaces as well as the ScC-terminated (110) subsurface.