Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys

Abstract

Abstract The structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X = Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys are reported. The structural stability, electronic and magnetic properties of Heusler alloys are studied by implementing spin polarized density functional theory (DFT). All alloys with cubic structure are found stable in ferromagnetic phase. Among the YFeCrX alloys, the YFeCrGa, YFeCrSi and YFeCrSb alloys exhibit high values of bulk moduli. The calculated cubic elastic constants show that all alloys fulfill the mechanical stability criteria. The band structures (BSs) and density of states (DOS) shows half metallic (HM) behavior of alloys. Among the alloys, the YFeCrSi, YFeCrGe, YFeCrSn, YFeCrP and YFeCrSb alloys exhibit indirect band gap in S↓ channel and show 100% spin-polarization. The YFeCrX (X = Si, Ge, Sn, As, Sb) alloys obey the Slater - Pauling rule, μ T o t a l = Z T o t a l - 18 while the YFeCrP alloy found to follow the Slater-Pauling rule, μ T o t a l = 24 - Z T o t a l . Thus, the alloys which have high magnetic moment are expected to have high Curie temperature T C suitable for applications in spintronic devices.