Document Type
Article
Original Publication Date
2000
Journal/Book/Conference Title
Journal of Applied Physics
Volume
87
Issue
9
DOI of Original Publication
10.1063/1.373380
Date of Submission
October 2015
Abstract
We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and compared to experiment. We identify the occupied and unoccupied electronic states that are most responsible for the formation of the large anisotropy barrier and use a recently developed full-space and full-potential method for calculating the spin–orbit coupling interaction and anisotropy energies. Our calculated second-order anisotropy energy is in excellent agreement with experiment.
Rights
Pederson, M. R., Porezag, D. V., Kortus, J., et al. Theoretical calculations of magnetic order and anisotropy energies in molecular magnets. Journal of Applied Physics 87, 5487 (2000). Copyright © 2000 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.373380