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

• The structural stability of half-Heusler compounds are investigated.
• To obtain the exact energy gaps, we employ GGA–mBJ as Vxc potential.
• The strong spin polarization of p orbital is found to be the origin of ferromagnetic.

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 μB.