Fermi surfaces and electronic structure of the Heusler alloyCo2TiSn

Abstract

The electronic structure of the Heusler alloyCo2TiSn 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 frameworkof density functional theory. These accurate calculations are done with convergence tolerances of10−5 and 10−4 eV on the total energy and Fermi energy, respectively. The alloy is found not to be ahalf-metal. Minority spin electrons undergo distinctly hole-like dispersion at theΓ pointin k space while the majority spin bands are metallic with a multiply connected tube-like Fermisurface. Further, the computed minority band gap and spin polarization at the Fermi levelare larger when the calculation is performed using the generalized gradient approximation.