Self-interaction correction in multiple scattering theory: application to transition metal oxides.

@article{Dne2009SelfinteractionCI,
  title={Self-interaction correction in multiple scattering theory: application to transition metal oxides.},
  author={Markus D{\"a}ne and Martin Lueders and Arthur Ernst and Diemo Koedderitzsch and Walter M. Temmerman and Zdzislawa Szotek and Wolfram Hergert},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2009},
  volume={21 4},
  pages={
          045604
        }
}
We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the linear muffin-tin orbital atomic sphere approximation band structure method, involving transformations between… CONTINUE READING

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