First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters
Year: 2011
Author: Hong-Xia Chen
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 262–272
Abstract
We have studied the structural, electronic and magnetic properties of $(ZnTe)_{12}$ clusters doped with one (monodoped) and two (bidoped) Cr atoms in terms of a first-principles method. Substitutional, exohedral, and endohedral doping are considered. The exohedral isomer is found to be most favorable in energy for monodoped clusters, while the endohedral isomer is found to be most favorable for bidoped ones. The magnetic coupling between the Cr atoms is mainly governed by the competition between direct Cr-Cr antiferromagnetic (AFM) interaction and the ferromagnetic (FM) interaction between two Cr atoms via Te atom due to strong p-d hybridization. Calculations indicate that the substitutional bidoped $(ZnTe)_{12}$ clusters favor the FM state, which has potential applications in nanoscale quantum devices.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.100210.102510a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 262–272
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 11
Keywords: diluted magnetic semiconductor clusters density functional theory.