Ab-initio study of half-metallic ferromagnetism in the XCsSr (X = C, Si, Ge, and Sn) half-Heusler compounds

In search of half-metallic ferromagnetism, we have studied the electronic structure and magnetic properties based on density functional theory (DFT) within the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson as the exchange correlation for XCsSr (X = C, Si, Ge, and Sn) half-Heusler compounds. The strong spin polarization of p orbital for C, Si, Ge, and Sn atoms is found to be the origin of ferromagnetic for all compounds leading to a total magnetic moment 1 mu(B). (C) 2014 Elsevier Ltd. All rights reserved.