TY - JOUR
T1 - First-principles study of ferromagnetic coupling in Zn 1-xCr xTe thin film
AU - Wang, Q.
AU - Sun, Q.
AU - Jena, P.
AU - Kawazoe, Y.
N1 - Funding Information:
The work was supported in part by a grant from the Office of Naval Research. The authors thank the staff of the Center for Computational Materials Science, the Institute for Materials Research, Tohoku University, for their continuous support of the HITACH SR8000 supercomputing facility.
PY - 2005/2/15
Y1 - 2005/2/15
N2 - 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 Zn 1-xCr xTe 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 Zn 1-xCr xTe 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 Cr 3d and Te 5p states is found to be responsible for the ferromagnetic coupling, in agreement with recent experiments.
AB - 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 Zn 1-xCr xTe 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 Zn 1-xCr xTe 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 Cr 3d and Te 5p states is found to be responsible for the ferromagnetic coupling, in agreement with recent experiments.
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U2 - 10.1063/1.1851013
DO - 10.1063/1.1851013
M3 - Article
AN - SCOPUS:13844276009
SN - 0021-8979
VL - 97
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 4
M1 - 043904
ER -