Ferromagnetism of Cu doped ZnO: first-principles calculation and Monte Carlo simulation

In this work, the electronic structure and the stability ferromagnetism of Cu-doped ZnO are studied by first-principles calculations and Monte Carlo simulation. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by its half-metallic electronic structure which originates from the strong hybridization between Cu-3d and O-2p electrons. Meanwhile, through the coupling strength from first-principles calculations, the Monte Carlo simulated results predict that the Curie temperatures of Zn1-xCuxO (x = 5.55%, 833%, 12.5%) are 140, 480, 530 K, respectively, which is generally consistent with some theroetical and experimental results.