Abstract :
The electronic structures and magnetic properties of Zn1−xCoxO ( x = 5.55 % , 8.33 % , 12.5 % ) are studied using first-principles calculations in combination with Monte Carlo (MC) simulation. The combinational method makes possible a complete simulation from the microscopic magnetic interaction to macroscopic magnetic behavior. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by a half-metallic electronic structure which originates from the strong hybridization between Co 3d electrons and O 2p electrons. With the magnetic coupling strengths obtained from first-principles calculations, the MC simulation predicts the ferromagnetism of Zn1−xCoxO ( x = 5.55 % , 8.33 % , 12.5 % ) with T c = 220 , 360 , 530 K , which is consistent with the experimental facts.
