Half-metallic state and magnetic properties versus the lattice constant in Heusler compound: An ab initio study

The half-metallic properties of Ti 2 CoSn full-Heusler compound is studied within the framework of the density of states theory with the Perdew Burke Ernzerhof generalized gradient approximation (GGA). Structural optimization was performed and the calculated equilibrium lattice constant is 6.340 Å . The spin up band of compound has metallic character and spin down band is semiconducting with an indirect gap of 0.598 eV at equilibrium lattice constant. For the lattice parameter, ranging from 6.193 to 6.884 Å the compound presents 100% spin polarization and a total magnetic moment of 3 μ B .