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Transition metal dimers as potential molecular magnets: A challenge to computational chemistry
Author(s) -
Fritsch Daniel,
Koepernik Klaus,
Richter Manuel,
Eschrig Helmut
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21012
Subject(s) - density functional theory , chemistry , magnetization , magnetic moment , magnetic anisotropy , ground state , transition metal , anisotropy , condensed matter physics , atomic physics , physics , computational chemistry , magnetic field , quantum mechanics , biochemistry , catalysis
Dimers are the smallest chemical objects that show magnetic anisotropy. We focus on 3 d and 4 d transition metal dimers that have magnetic ground states in most cases. Some of these magnetic dimers have a considerable barrier against re‐orientation of their magnetization, the so‐called magnetic anisotropy energy, MAE. The height of this barrier is important for technological applications, as it determines, e.g., the stability of information stored in magnetic memory devices. It can be estimated by means of relativistic density functional calculations. Our approach is based on a full‐potential local‐orbital method (FPLO) in a four‐component Dirac‐Kohn‐Sham implementation. Orbital polarization corrections to the local density approximation are employed. They are discussed in the broader context of orbital dependent density functionals. Ground state properties (spin multiplicity, bond length, harmonic vibrational frequency, spin‐ and orbital magnetic moment, and MAE) of the 3 d and 4 d transition metal dimers are evaluated and compared with available experimental and theoretical data. We find exceptionally high values of MAE, close to 0.2 eV, for four particular dimers: Fe 2 , Co 2 , Ni 2 , and Rh 2 . © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008