Electronic structures and half-metallicity of carbon doped bulk and surface CdS: The modified Becke-Johnson potential calculation

Abstract

Abstract The electronic structures and ferromagnetism for bulk and surface CdS with CS defects are investigated by the full potential linearized augmented plane wave method together with the modified Becke-Johnson potential. Calculations show bulk and surface CdS with CS defects are half-metallic ferromagnet. Each CS defect could produce the total magnetic moment of 2.00 µB. Electronic structures indicate the stable ferromagnetism could be attributed to the p-d exchange-like p-p coupling mechanism. Sulfur vacancies would give rise to the magnetism vanishing. For the nonpolar ( 10 1 ¯ 0 ) surfaces, the CS defects prefer to occupy the surface layer sites.