Document Type
Article
Original Publication Date
2006
Journal/Book/Conference Title
Physical Review B
Volume
73
Issue
11
DOI of Original Publication
10.1103/PhysRevB.73.115411
Date of Submission
May 2015
Abstract
We report the results of a theoretical study of magnetic coupling between Cr atoms doped in bulk AlN as well as AlN (112¯0) thin films having wurtzite structure. The calculations are based on density fuctional theory with the generalized gradient approximation to the exchange and correlation potential. In the thin film, modeled by a slab of finite thickness, Cr atoms are found to cluster around N on the surface layer and couple ferromagnetically. The results for the Cr-doped AlN crystal are similar, namely, Cr atoms cluster around N and couple ferromagnetically. In the thin film, the preference of Cr to occupy surface sites over the bulk sites is shown to be due to reduced coordination of the surface atoms. As the distance between the Cr atoms increases, both the ferro- and antiferromagnetic states become energetically degenerate and this degeneracy may account for the observed low magnetic moment per Cr atom.
Rights
Wang, Q., Kandalam, A.K., Sun, Q., et al. Ferromagnetism in Al1−xCrxN thin films by density functional calculations. Physical Review B, 73, 115411 (2006). Copyright © 2006 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.73.115411