skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theoretical calculations of magnetic order and anisotropy energies in molecular magnets

Abstract

We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn{sub 12}O{sub 12} free cluster and the Mn{sub 12}O{sub 12}(RCOO){sub 16}(H{sub 2}O){sub 4} molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn{sub 12}O{sub 12} cluster relaxes to an antiferromagnetic cluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H{sub 2}O 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. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1];  [1];  [2]
  1. Center for Computational Materials Science - 6392, Naval Research Laboratory, Washington, D.C. 20375-5000 (United States)
  2. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)
Publication Date:
OSTI Identifier:
20216236
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 9; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; MANGANESE HYDRIDES; MOLECULAR CLUSTERS; ACETATES; MAGNETIC MATERIALS; MAGNETIC MOMENTS; ANISOTROPY; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; THEORETICAL DATA

Citation Formats

Pederson, M. R., Porezag, D. V., Kortus, J., and Khanna, S. N. Theoretical calculations of magnetic order and anisotropy energies in molecular magnets. United States: N. p., 2000. Web. doi:10.1063/1.373380.
Pederson, M. R., Porezag, D. V., Kortus, J., & Khanna, S. N. Theoretical calculations of magnetic order and anisotropy energies in molecular magnets. United States. doi:10.1063/1.373380.
Pederson, M. R., Porezag, D. V., Kortus, J., and Khanna, S. N. Mon . "Theoretical calculations of magnetic order and anisotropy energies in molecular magnets". United States. doi:10.1063/1.373380.
@article{osti_20216236,
title = {Theoretical calculations of magnetic order and anisotropy energies in molecular magnets},
author = {Pederson, M. R. and Porezag, D. V. and Kortus, J. and Khanna, S. N.},
abstractNote = {We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn{sub 12}O{sub 12} free cluster and the Mn{sub 12}O{sub 12}(RCOO){sub 16}(H{sub 2}O){sub 4} molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn{sub 12}O{sub 12} cluster relaxes to an antiferromagnetic cluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H{sub 2}O 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. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.373380},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 9,
volume = 87,
place = {United States},
year = {2000},
month = {5}
}