Volume 74, Number 6, June 2006
|Page(s)||1074 - 1080|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||17 May 2006|
Magnetic properties of free clusters at finite temperatures from first principles
Universität München, Department Chemie - Butenandtstr. 5-13 D-81377 München, Germany
2 Institute of Physics, Academy of Sciences of the Czech Republic Cukrovarnická 10, CZ-162 53 Prague, Czech Republic
Corresponding author: Hubert.Ebert@cup.uni-muenchen.de
Accepted: 21 April 2006
An ab initio theoretical investigation on the finite-temperature magnetism of free metallic clusters is presented. The exchange coupling between local magnetic moments in Fe clusters of 9–89 atoms was calculated within the multiple-scattering formalism. From the results an effective classical Heisenberg Hamiltonian was constructed, and the magnetization as a function of temperature was obtained via Monte Carlo simulations. It is found that the effective critical temperature is not a monotonous function of the cluster size. We demonstrate that for a proper description of finite-temperature magnetism of free clusters, the site dependence of the exchange coupling must be taken into account.
PACS: 75.50.Tt – Fine-particle systems; nanocrystalline materials / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 75.50.Bb – Fe and its alloys
© EDP Sciences, 2006
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