Real-space approach to the calculation of magnetocrystalline anisotropy in metals

Beiden, S. V.; Temmerman, W. M.; Szotek, Z.; Gehring, G A; Stocks, G. M.; Wang, Yan; Nicholson, D. M. C.; Shelton, W. A.; Ebert, H.

doi:10.1103/physrevb.57.14247

Cited by 30 publications

(11 citation statements)

References 24 publications

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“…12. Very interesting is the work by Beiden et al 17 who applied a real-space Korringa-Kohn-Rostoker method to the calculation of magnetic anisotropy, eliminating the need for a k-space integral.…”

Section: Department Of Physics Oregon State University Corvallis Omentioning

confidence: 98%

Role of orbital polarization in calculations of the magnetic anisotropy

Schneider

Jansen

2000

Journal of Applied Physics

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Magnetic anisotropy is a difficult topic to describe by electronic structure theory. The results of ab initio calculations for iron and nickel are disappointing, especially since these calculations require high numerical precision and are very time consuming. For iron the value of the energy is too small by a factor of 3, while for nickel the sign is wrong and the value is too small by a factor of 5. The local density approximation can be improved by adding corrections that mimic the inclusion of Hund’s second rule. This is equivalent to increasing the effective spin–orbit parameter. For iron a small increase in the effective spin–orbit parameter is sufficient to reconcile theory and experiment. For nickel, this is not possible.

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Section: Department Of Physics Oregon State University Corvallis Omentioning

confidence: 98%

Role of orbital polarization in calculations of the magnetic anisotropy

Schneider

Jansen

2000

Journal of Applied Physics

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“…Parameters within the LDA calculation have been varied to capture physical effects which might not be correctly described. These include (i) scaling spin-orbit coupling in order to enlarge its effect on the MAE [9,10], (ii) calculating torque to avoid comparing large numbers of energy [10], (iii) studying the effects of the second Hunds rule in the orbital polarization theory [11], (iv) analyzing possible changes in the position of the Fermi level by changing the number of valence electrons [12], (v) using the state tracking method [13], and (iv) real space approach [14].…”

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confidence: 99%

Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni

2001

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We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and noncollinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynamical mean-field theory in the static limit is emphasized. Both experimental magnitude of magnetic anisotropy energy and direction of magnetization are predicted correctly near U = 1.9 eV, J = 1.2 eV for Ni and U = 1.2 eV, J = 0.8 eV for Fe. Correlations modify the one-electron spectra which are now in better agreement with experiments.

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“…This might explain why the magnetic ground state of metallic nickel is so hard to interpret within an independent-particle model. 45,46 …”

Section: Discussionmentioning

confidence: 99%

On-site Coulomb interaction and exchange splitting in Ni2pphotoemission of ferromagnetic nickel

2000

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The 2p photoemission of Ni metal displays a weak magnetic circular dichroism ͑MCD͒ with a complex structure over an energy range of more than 35 eV. Since a one-particle model clearly fails to explain this experimental result, we propose a final-state impurity model which assumes that the core-ionized atom can be described as an impurity state in a many-body approach. From this model we obtain the value of the on-site Coulomb interaction U without having to rely on assumptions concerning the nature of the ground state, which might be either localized or itinerant. The pd 8 satellite, which is much more pronounced in the MCD than in the isotropic spectrum, can be used to fix the value of U to ϳ5.15 eV. We demonstrate that an Anderson impurity model would require different values of U and transfer integral, T, in initial and final state. We further present the calculated spin-polarized Ni 2p photoemission. Its 2p 1/2 structure shows distinct differences with the MCD, which means that the 2p3d Coulomb interaction cannot be neglected with respect to the 2p spin-orbit interaction.

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Real-space approach to the calculation of magnetocrystalline anisotropy in metals

Cited by 30 publications

References 24 publications

Role of orbital polarization in calculations of the magnetic anisotropy

Role of orbital polarization in calculations of the magnetic anisotropy

Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni

On-site Coulomb interaction and exchange splitting in Ni2pphotoemission of ferromagnetic nickel

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