First principles calculation of elastic and magnetic properties Cr-based full-Heusler alloys

We present an ab-initio study of the elastic and magnetic properties of Cr-based full-Heusler alloys

within the

first-principles density functional theory. The lattice constant, magnetic moment, bulk

modulus and density of states are calculated using the full-potential nonorthogonal local-orbital

minimum basis (FPLO) code in the Generalized Gradient Approximation (GGA) scheme. Only the two

alloys Co2CrSi and Fe2CrSi are half-metallic with energy gaps of 0.88 and 0.55 eV in the spin-down

channel respectively. We have predicted the metallicity state for Fe2CrSb, Ni2CrIn, Cu2CrIn, and Cu2CrSi

alloys. Fe2CrSb shows a strong pressure dependent, e.g. exhibits metallicity at zero pressure and turns

into a half-metal at P

Z10 GPa. The total and partial magnetic moments of these alloys were studied

under higher pressure, e.g. in Co2CrIn, the total magnetic moment is almost unchanged under higher

pressure up to 500 GPa.

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