LAUSR

Abstract Ab-initio calculations have been performed based on the Korringa-Kohn-Rostoker (KKR) Green's function method combined with coherent potential approximation (CPA) in order to investigate the electronic and magnetic properties of HgSe doped by chromium (Cr). The lattice parameter has been optimized to be 6.5 A which is close to the experimental value of 6.085 A. The pure HgSe compound is found to be a semimetal, whereas the Cr dopant introduces an itinerant ferromagnetic moment with the spin polarization at the Fermi surface of around 90%. The Curie temperature (T C ) has been estimated using the mean field theory and is found to vary from 326/313 to 485/585 (K) for 8% and 24% of Cr concentration, against the lattice parameter of 6.5/6.085 (A), respectively. The double exchange is suggested to be the most responsible interaction of ferromagnetism in the system.