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arXiv · cond-mat/0310249

Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals

Yuannan Xie·John A. Blackman
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Abstract

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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Yuannan Xie, John A. Blackman. 2003-10-10. Magnetocrystalline anisotropy and orbital polarization in ferromagnetic transition metals. https://doi.org/10.1103/physrevb.69.172407

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