Theoretical investigation of structural, magnetic and elastic properties of half Heusler LiCrZ (Z = P, As, Bi, Sb) alloys

Abstract In this study, physical properties of half Heusler (HH) alloys LiCrZ (Z = P, As, Bi, Sb) are explored using Wien2k package. All these alloys are found to be the most stable with Type-1 configuration. Furthermore, ferro-magnetic (FM), anti-ferromagnetic (AFM) and non-magnetic (NM) calculations are performed to obtain the most stable magnetic phase using Type-1 configuration and all compounds are found stable in FM phase. The calculated formation energy has also predicted that these alloys are stable. The LiCrBi and LiCrSb alloys showed 100% spin polarization and half metallic character. The calculated magnetic moment is 4 μB and band gap for LiCrBi and LiCrSb is 1.8 eV. The spin polarized density of states (DOS) have also been calculated and discussed. The effect of pressure on band gap has also been investigated. The increase in band gap and decrease in lattice constant with the increase of applied pressure have been observed and explained in detail. In order to check the mechanical stability, elastic constants are constants are calculated and all compounds are ductile. The predicted results of HH alloys will be useful for spintronics applications.