Ab initio calculations of magnetic structure and lattice dynamics in FeFeSi multilayers

Paweł T. Jochym, Krzysztof Parlinski, and Andrzej M. Oleś
Phys. Rev. B 73, 224411 – Published 7 June 2006

Abstract

We report the magnetization distribution, the interlayer coupling constants, and lattice dynamics for the FeFeSi multilayers, investigated with ab initio calculations based on the density functional theory. By considering several different geometries we demonstrate that the magnetic structure depends on the thickness of both FeSi and iron layers. We have identified robust defects in the antiferomagnetic order between iron layers found as a common feature of thick multilayer systems—they suggest a possible mechanism of gradual reorientation of the magnetization towards large ferromagnetic domains. Phonon spectra confirm the stability of FeSi layers alternating with Fe layers. Motivated by possible future experiments, we show that partial phonon densities of states projected on iron atoms exhibit a rather strong dependence on the position of iron monolayer in the structure.

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  • Received 23 January 2006

DOI:https://doi.org/10.1103/PhysRevB.73.224411

©2006 American Physical Society

Authors & Affiliations

Paweł T. Jochym* and Krzysztof Parlinski

  • Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, PL-31342 Kraków, Poland

Andrzej M. Oleś

  • Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, PL-31342 Kraków, Poland and Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

  • *Electronic address: Pawel.Jochym@ifj.edu.pl; URL http://wolf.ifj.edu.pl/̃jochym/

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Issue

Vol. 73, Iss. 22 — 1 June 2006

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