Document Type
Article
Original Publication Date
2004
Journal/Book/Conference Title
Physical Review B
Volume
69
Issue
23
DOI of Original Publication
10.1103/PhysRevB.69.233310
Date of Submission
May 2015
Abstract
First-principles calculations based on gradient corrected density functional theory are performed on Mn-doped ZnO thin film. Magnetism and energetics are studied for two Mn concentrations and varying Mn configurations. It is found that in the dilute limit when Mn atoms are far apart, the ferro-magnetic and antiferromagnetic states are energetically nearly degenerate. The resulting fluctuation would, therefore, make the system paramagnetic as found in the experiment. But, as the concentration of Mn atoms increases, there is a tendency for Mn atoms to form nearest neighbors and cluster around oxygen. For such a configuration, the antiferromagnetic coupling between Mn atoms is energetically more favorable. The results are compared with a diverse range of experiments onMn-doped ZnO thin film.
Rights
Wang, Q., Sun, Q., Rao, B.K., et al. Magnetism and energetics of Mn-Doped ZnO (101¯0) thin films. Physical Review B, 69, 233310 (2004). Copyright © 2004 American Physical Society.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.69.233310