Functional-integral study of spin fluctuations in small Fe clusters

Finite temperature magnetic properties of small FeN clusters (N <6) are determined in the framework of a spin-fluctuation itinerant-electron theory based on a functional integral formulation of the canonical partition function and derived statistical averages. The free energy associated to each configuration of the exchange fields throughout the cluster are calculated by using Haydock-Heine-Kellys recursion method. The statistical averages of physical interest are obtained by performing parallel-tempering Monte Carlo simulations. Representative results are discussed for the average magnetization per atom as a function of temperature. The interplay between local environment and magnetization curves is analyzed by considering the low-temperature limit of the local spin-fluctuations energies ΔFl(ξ) at different atoms l. The electronic calculations are contrasted with the predictions of simple of phenomenological Heisenberg-like models. © 2009 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.

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