Document Type
Article
Original Publication Date
2005
Journal/Book/Conference Title
Journal of Applied Physics
Volume
97
Issue
4
DOI of Original Publication
10.1063/1.1851013
Date of Submission
October 2015
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−xCrxTesupercell 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.
Rights
Wang, Q., Sun, Q., Jena, P., et al. First-principles study of ferromagnetic coupling in Zn1−xCrxTe thin film. Journal of Applied Physics 97, 043904 (2005). Copyright © 2005 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.1851013