Volume 2, Issue 3
First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters

Hong-Xia Chen

J. At. Mol. Sci., 2 (2011), pp. 262-272.

Published online: 2011-02

Export citation
  • 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.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{JAMS-2-262, author = {Chen , Hong-Xia}, title = {First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {3}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.100210.102510a}, url = {http://global-sci.org/intro/article_detail/jams/8154.html} }
TY - JOUR T1 - First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters AU - Chen , Hong-Xia JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 262 EP - 272 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.100210.102510a UR - https://global-sci.org/intro/article_detail/jams/8154.html KW - diluted magnetic semiconductor, clusters, density functional theory. AB -

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.

Hong-Xia Chen. (2019). First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters. Journal of Atomic and Molecular Sciences. 2 (3). 262-272. doi:10.4208/jams.100210.102510a
Copy to clipboard
The citation has been copied to your clipboard