First-principles study of ferromagnetic coupling in Zn1−xCrxTe thin film

Abstract

Using gradient-corrected density functional theory and supercell technique, we have calculated total energies, electronic structure, and magnetic properties of Cr-doped ZnTe in both bulk and thin-film configurations. Calculations with full geometry optimization for a Zn1−xCrxTe supercell were carried out for different Cr concentrations (x=0.095, 0.143, and 0.19) and by varying the sites Cr atoms occupy. We show that the ferromagnetic phase of Zn1−xCrxTe in both bulk and thin film is energetically the most preferable state irrespective of the concentration and∕or site occupation of the Cr atom. The strong hybridization between Cr3d and Te5p states is found to be responsible for the ferromagnetic coupling, in agreement with recent experiments.