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Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni

Marek Pajda·Josef Kudrnovsky·Ilja Turek·Vaclav Drchal·Patrick Bruno
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Abstract

We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic force theorem to calculate total energy changes associated with a local rotation of magnetization directions. We have also determined spin-wave stiffness constants and found the dispersion curves for metals in question employing the Fourier transform of calculated Heisenberg exchange parameters. Curie temperatures were calculated both in the mean-field approximation and within the Green function random phase approximation. The latter results were found to be in a better agreement with available experimental data.

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Marek Pajda, Josef Kudrnovsky, Ilja Turek, Vaclav Drchal, Patrick Bruno. 2001-03-22. Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni. https://doi.org/10.1103/physrevb.64.174402

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