Electronic structures and half-metallicity of carbon doped bulk and surface CdS: The modified Becke-Johnson potential calculation. (January 2017)

• Record Type: Journal Article
• Authors: Huang, X.N.; Fan, S.W.; Pan, L.Q.
• Is Part Of: Solid state communications. Volume 250(2017)
• Page Start: 108
• Page End: 111
• Publication Date: 2017-01
• Subjects: C. Electronic structures -- B. Modified Becke-Johnson potential -- D. Ferromagnetism; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2016.11.024
• Languages: English
• ISSNs: 0038-1098

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. Highlights: The CS defects could induce the bulk and surface CdS to be typical half metallic ferromagnet. Electronic structures show ferromagnetism come from p-d exchange-like p-p coupling. Chemical pair interactions indicate CS tend to from the clustering distribution in CdS host. Sulfur vacancy would force the CdS with CS defect losing magnetism.