Ferromagnetism in the half-heusler XCsBa compounds from first-principles calculations (X = C, Si, and Ge)

We present an overview on the magnetic properties of the half-heusler XCsBa compounds (where X = C, Si and Ge). The spin-polarized calculations by use of the full potential linear-augmented-plane waves method, indicate that these materials are half-metallic ferromagnets with an integer magnetic moment of 1 μB. The most important property is that the ferromagnetism is originated from the polarization of the p-X orbitals with an sp-hybridization. We give also a comparison between the standard generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential approximation (mBJ-GGA) on the electronic and magnetic properties.© 2013 Elsevier B.V. All rights reserved.