First-principles study of ferromagnetic coupling in Zn1−xCrxTe thin film
作者： Q. Wang , Q. Sun , P. Jena , Y. Kawazoe
DOI: 10.1063/1.1851013
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摘要: Using gradient-corrected density functional theory and supercell technique, we have calculated total energies, electronic structure, magnetic properties of Cr-doped ZnTe in both bulk thin-film configurations. Calculations with full geometry optimization for a Zn1−xCrxTe were carried out different Cr concentrations (x=0.095, 0.143, 0.19) by varying the sites atoms occupy. We show that ferromagnetic phase thin film is energetically most preferable state irrespective concentration and∕or site occupation atom. The strong hybridization between Cr3d Te5p states found to be responsible coupling, agreement recent experiments.
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