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

Employing the first-principles calculations, we have investigated the structural, electronic and magnetic properties of quaternary Heusler alloy TiZrColn. The TiZrColn alloy with type (I) configuration is predicted to be half-metallic ferromagnet at its equilibrium lattice constant 6.525 angstrom with an indirect band gap of 0.930 eV in minority spin channel. The total magnetic moment is 2 mu(B)/f.u., following the Slater-Pauling rule mu(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 anti bonding (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%. (C) 2016 Elsevier Ltd. All rights reserved.