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

By M. Pajda, J. Kudrnovský, I. Turek, V. Drchal, P. Bruno. 2000

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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.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/68b61b1479e4657a34038b23f85f6835f6275de6