Article ID Journal Published Year Pages File Type
1553348 Superlattices and Microstructures 2014 10 Pages PDF
Abstract

•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.

Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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