The structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn

Abstract Employing the first-principles calculations, we have investigated the structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn. The TiZrCoIn alloy with type (I) configuration is predicted to be half-metallic ferromagnet at its equilibrium lattice constant 6.525 A with an indirect band gap of 0.930 eV in minority spin channel. The total magnetic moment is 2 μ B /f.u., following the Slater–Pauling rule μ t =Z t −18. Moreover, the negative formation energy indicates the thermodynamical stability of this alloy. The band gap of minority spin channel is determined by the bonding (t 2g ) and antibonding (t 1u ) states created from the hybridizations of the d states of transition metal atoms Ti, Zr and Co. In addition, the HM, character is kept as hydrostatic strain ranged from −10% to 7.6% and tetragonal strain ranged from −19% to 27%.