Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals

Details Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals

2003-10-10

arxiv.org/abs/cond-mat/0310249v1

Physics

Condensed Matter

Materials Science

4 pages, 3 PS-figures

Scientific paper

10.1103/PhysRevB.69.172407

The magnetocrystalline anisotropy energies (MAEs) of the ferromagnetic metals bcc Fe, fcc and hcp Co, and fcc Ni have been calculated by using the {\it ab initio} tight-binding method. Disentangling the strong correlation among the $d$ orbitals with the Hamiltonian in the local spin-density approximation, we have investigated the orbital polarizations induced by the Hubbard $U$ and Racah $B$. The experimental MAE of fcc Ni is found with the value of $U$ close to that determined from experiments and used in other theories. With the optimized values of $U$ and $J$, both the MAEs and the orbital moments for Fe and Co are in close agreement with experiment.

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