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



Author(s)

T. Malsawmtluanga and R. K. Thapa

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DOI:10.17265/2161-6213/2017.11-12.003

Condensed Matter Theory Research Group, Physics Department, Mizoram University, Aizawl 796004, Mizoram, India

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.

Half-Heusler alloys, half-metals, density functional theory, modified Becke-Johnson exchange potential.