The magnetocrystalline anisotropy energy of Y(Formula presented) has been calculated from first principles using the local-spin-density approximation. The easy magnetization axis is predicted correctly and the anisotropy energy is only 20% smaller than the experimental value if a recently proposed orbital polarization correction is included; otherwise it is about a factor of 7 too small. Our analysis indicates that magnetic materials with substantially larger anisotropy energies than the best available nowadays should be possible. A large orbital moment is found to contribute to the magnetization bringing the calculated moment, 8.0(Formula presented) per Y(Formula presented) unit cell, into good agreement with the experimental value of 8.3(Formula presented). A large anisotropy in the magnetization is calculated which is nearly completely due to an anisotropic orbital moment associated with the Co atoms. The magnetocrystalline anisotropy energy is shown to be strongly correlated with the anisotropy in the total orbital moment. There is a large reduction in the hyperfine fields compared to the value in bulk hcp Co, not only due to large orbital contributions, but also to different values of the valence contact term. The contribution of the rare-earth (RE) ions to the anisotropy energy of the related RE(Formula presented) compounds may be understood in terms of the crystal-field and exchange interactions felt by the localized (Formula presented) electrons. The (Formula presented)-Co exchange interactions and the Hartree contribution to the crystal field have been calculated under the assumption that these interactions may be treated as small perturbations. The electric-field gradient (Formula presented) and the (Formula presented) crystal-field parameter at the RE site are a factor of 2 and 3 larger than the experimental values, respectively. The order of magnitude of the calculated exchange field agrees with the values derived from experiment.
|Number of pages||19|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1 Jan 1996|