JETP Letters

, Volume 100, Issue 12, pp 823–828 | Cite as

Inclusion of effects of self-consistency of the electron density within the LDA + U + SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions

  • M. A. KorotinEmail author
  • N. A. Skorikov
  • S. L. Skornyakov
  • A. O. Shorikov
  • V. I. Anisimov
Methods of Theoretical Physics


The LDA + U + SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi2, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.


JETP Letter Spin Moment Wannier Function Local Spin Density Approximation Spin Magnetic Moment 
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  1. 1.
    V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).CrossRefADSGoogle Scholar
  2. 2.
    A. O. Shorikov, A. V. Lukoyanov, M. A. Korotin, and V. I. Anisimov, Phys. Rev. B 72, 024458 (2005).CrossRefADSGoogle Scholar
  3. 3.
    W. Kohn, Rev. Mod. Phys. 71, 1253 (1999).CrossRefADSGoogle Scholar
  4. 4.
    V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993).CrossRefADSGoogle Scholar
  5. 5.
    N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).CrossRefADSGoogle Scholar
  6. 6.
    V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, I. A. Nekrasov, Z. V. Pchelkina, J. W. Allen, S.-K. Mo, H.-D. Kim, P. Metcalf, S. Suga, A. Sekiyama, G. Keller, I. Leonov, X. Ren, and D. Vollhardt, Phys. Rev. B 71, 125119 (2005).CrossRefADSGoogle Scholar
  7. 7.
    I. V. Solovyev, Z. V. Pchelkina, and V. I. Anisimov, Phys. Rev. B 75, 045110 (2007).CrossRefADSGoogle Scholar
  8. 8.
    V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997).ADSGoogle Scholar
  9. 9.
    T. Fujiwara and M. Korotin, Phys. Rev. B 59, 9903 (1999).CrossRefADSGoogle Scholar
  10. 10.
    M. A. Korotin, Z. V. Pchelkina, N. A. Skorikov, E. Z. Kurmaev, and V. I. Anisimov, J. Phys.: Condens. Matter 26, 115501 (2014).Google Scholar
  11. 11.
    O. K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984).CrossRefADSGoogle Scholar
  12. 12.
    G. A. Sawatzky and J. W. Allen, Phys. Rev. Lett. 53, 2339 (1984).CrossRefADSGoogle Scholar
  13. 13.
    R. J. Powell and W. E. Spicer, Phys. Rev. B 2, 2182 (1970).CrossRefADSGoogle Scholar
  14. 14.
    H. A. Alperin, J. Phys. Soc. Jpn. Suppl. B 17, 12 (1962).Google Scholar
  15. 15.
    B. E. F. Fender, A. J. Jacobson, and F. A. Wedgwood, J. Chem. Phys. 48, 990 (1968).CrossRefADSGoogle Scholar
  16. 16.
    A. K. Cheetham and D. A. O. Hope, Phys. Rev. B 27, 6964 (1983).CrossRefADSGoogle Scholar
  17. 17.
    H. Park, A. J. Millis, and C. A. Marianetti, arXiv:1409.4135.Google Scholar
  18. 18.
    J. Kuneš, V. I. Anisimov, A. V. Lukoyanov, and D. Vollhardt, Phys. Rev. B 75, 165115 (2007).CrossRefADSGoogle Scholar
  19. 19.
    Dm. Korotin, A. V. Kozhevnikov, S. L. Skornyakov, I. Leonov, N. Binggeli, V. I. Anisimov, and G. Trimarchi, Eur. Phys. J. B 65, 91 (2008).CrossRefADSGoogle Scholar
  20. 20.
    M. T. Czy yk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994).CrossRefADSGoogle Scholar
  21. 21.
    A. G. Petukhov, I. I. Mazin, L. Chioncel, and A. I. Lichtenstein, Phys. Rev. B 67, 153106 (2003).CrossRefADSGoogle Scholar
  22. 22.
    M. Karolak, G. Ulma, T. Wehling, V. Mazurenko, A. Poteryaev, and A. Lichtenstein, J. Electron Spectr. Relat. Phenom. 181, 11 (2010).CrossRefGoogle Scholar
  23. 23.
    A. K. McMahan, K. Held, and R. T. Scalettar, Phys. Rev. B 67, 075108 (2003).CrossRefADSGoogle Scholar
  24. 24.
    A. O. Shorikov, J. E. Medvedeva, A. I. Poteryaev, V. V. Mazurenko, and V. I. Anisimov, JETP Lett. 91, 486 (2010).CrossRefADSGoogle Scholar

Copyright information

© Pleiades Publishing, Inc. 2014

Authors and Affiliations

  • M. A. Korotin
    • 1
    Email author
  • N. A. Skorikov
    • 1
  • S. L. Skornyakov
    • 1
  • A. O. Shorikov
    • 1
  • V. I. Anisimov
    • 1
  1. 1.Mikheev Institute of Metal Physics, Ural BranchRussian Academy of SciencesYekaterinburgRussia

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