Document Type
Article
Original Publication Date
2005
Journal/Book/Conference Title
Physical Review B
Volume
72
Issue
1
DOI of Original Publication
10.1103/PhysRevB.72.014435
Date of Submission
May 2015
Abstract
First-principles theoretical investigations of the noncollinearity of atomic spin moments in manganese clusters have been carried out within a gradient-corrected density-functional approach. Our studies on Mn5 and Mn6 include investigation of both collinear and noncollinear arrangements. It is shown that while the atomic structure of the ground state of Mn5 is a triangular bipyramid, the collinear and noncollinear arrangements have comparable energies and hence are degenerate. For Mn6, while the ground state has a square bipyramid arrangement, the noncollinear configuration is most stable making it the smallest cluster to feature a noncollinear ground state. The results are discussed in view of the recent experimental Stern-Gerlach profiles.
Rights
Morisato, T., Khanna, S.N., Kawazoe, Y. First-principles study of the onset of noncollinearity in Mnn clusters: Magnetic arrangements in Mn5 and Mn6. Physical Review B, 72, 014435 (2005). Copyright © 2005 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.72.014435