Density functional study on electronic structure, magnetic and thermodynamic properties of YX'CrZ (X'?=?Fe, Co; Z?=?As, Sb) quaternary Heusler alloys

In this work, the first principles calculations are performed to analyze the electronic structure and magnetic properties of YX & PRIME;CrZ (X' = Fe, Co; Z = As, Sb) quaternary Heusler compounds based on density functional theory as implemented in the Vienna Ab initio Simulation Package (VASP). Among & alpha;, & beta; and & gamma; phases of the ordered LiMgPdSn structure, & gamma; phase is found to be the most suitable stable structure. The electronic structure predicted that these alloys are half metallic. The energy gap values of YFeCrAs and YFeCrSb alloys are computed as 0.856 eV and 0.610 eV in the spin up state only and there is no energy gap in the spin down state. In YCoCrAs and YCoCrSb, the energy gap values of 0.516 eV and 0.854 eV are observed in the spin-down state. The computed ground state energy values of ferromagnetic and non-magnetic states show that these compounds are ferromagnetic. The magnetic moment values for YFeCrAs, YFeCrSb, YCoCrAs and YCoCrSb are computed as 4.087 & mu;B, 4.007 & mu;B, 5.042 & mu;B and 5.064 & mu;B respectively. The spin polarization is found to be 100%. Hence, these alloys may be used in spintronics. The phonon band structure calculations predicted that these compounds are dynamically stable.