Fermi surfaces and electronic structure of the Heusler alloy Co2TiSn

The electronic structure of the Heusler alloy Co2TiSn is investigated here, with particular attention paid to its potential as a half-metallic ferromagnet. Ab initio calculations are performed using a plane wave pseudopotential code in the framework of density functional theory. These accurate calculations are done with convergence tolerances of 10-5 and 10-4 eV on the total energy and Fermi energy, respectively. The alloy is found not to be a half-metal. Minority spin electrons undergo distinctly hole-like dispersion at the Γ point in k space while the majority spin bands are metallic with a multiply connected tube-like Fermi surface. Further, the computed minority band gap and spin polarization at the Fermi level are larger when the calculation is performed using the generalized gradient approximation