Theoretical Prediction of Half-Metallic Properties of CrHfCoZ (Z = Ga, In, Tl, Si) Alloys

Abstract

Using first-principles calculations, we investigate systematically the stability, electronic and magnetic characteristics for the CrHfCoZ (Z = Ga, In, Tl, Si) alloys. Stability is estimated in views of thermodynamics, mechanical and dynamics points. Electronic calculations show that CrHfCoZ alloys have half-metallic behavior, and their integral magnetic moments obey the Slater-Pauling rule. Further, we discuss the formation of spin-flip gap along with integer magnetic moment according to the density of states. In addition, we plot the Fermi surface to illustrate the electronic behavior around the Fermi level of CrHfCoZ alloys. Finally, the changes of conduction band maximum and valence band minimum dependent on the lattice constants are also discussed. Our research may provide a potential applications in spintronic devices.