Study of Half-Metallicity of Half-Heusler GeLiCa by Using mBJ Potential Method

The spin-polarized calculations of FP-LAPW (full-potential linearized augmented plane-wave) method based on DFT, the mBJ (modified Becke-Johnson) exchange potential by Tran and Blaha was employed with Perdew Burke-Eenzehof GGA (generalized gradient approximation) and LSDA (local spin density approximation) to analyse the half-metallicity of GeLiCa. We found that in both GGA-mBJ and LSDA-mBJ calculations the GeLiCa alloy is HMF (half-metallic ferromagnet) with a magnetic moment of 1 μB per formula unit at equilibrium lattice constant. The mBJ calculations for both GGA and LSDA yielded an increase in the energy gap EBG around the Fermi level and a more accurate magnetic moment of 1 μB with respect to the GGA and LSDA results.