Prediction of half metallic properties in Ti2CoSiTi2CoSi Heusler alloy based on density functional theory

The electronic and magnetic properties of Ti2CoSiTi2CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030Å. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0μB for values of lattice constants higher than 5.941Å. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possible application as pressure sensitive material.

► First-principles calculations investigate the electronic and magnetic properties of Ti2CoSi. ► The total magnetic moment is 3μB for the optimized lattice constant of 6.030Å. ► The half-metallic character is obtained for values of lattice parameter higher than 5.941Å.