Abstract
The structural, electronic and magnetic properties of the quaternary Heusler alloy TiZrCoSn have been investigated firstly by using the first-principles calculations within GGA and GGA+U methods. The structural study shows the Y-type (I) is the most stable configuration among three possible configurations of the TiZrCoSn alloy in FM phase. The GGA calculation shows the TiZrCoSn alloy at its equilibrium lattice constant 6.536Å is HM ferromagnet with an indirect band gap of 1.043eV and a HM gap of 0.353eV in the spin-down channel. The formation energy of −1.041eV and the cohesion energy of 24.402eV indicate the stability of the TiZrCoSn alloy. The Curie temperature of the TiZrCoSn alloy is higher than room temperature shows the TiZrCoSn alloy is suitable for spintronic applications. The band gap in the spin-down channel is formed by the bonding (t2g) states and nonbonding (tu) states created from the d states hybridisation of transition metal atoms Ti, Zr and Co. The TiZrCoSn alloy has an integer total magnetic moment of 3 μB/f.u., satisfying the Slater-Pauling rule μt=Zt−18. In addition, the HM character is kept as hydrostatic strain ranges from −10.3% to 8.4% and tetragonal strain ranges from −16.3% to 20.8%. The similar results are also obtained by GGA+U calculation.
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