Self-interaction correction in multiple scattering theory -- Application to transition metal oxide

ORAL

Abstract

In this work we study the electronic structure of 3d-transition metal oxides as obtained with the self-interaction corrected-local spin density approximation method, implemented within multiple scattering theory. We briefly describe the formalism and discuss important technical issues of its implementation within the KKR band structure method.\\ We present results of such important properties as lattice constants, local magnetic moments, band gaps and discuss them in comparison with the LSD and the experimental values.

Authors

  • Markus Daene

    Oak Ridge National Lab

  • Wolfram Hergert

    Martin Luther University Halle, Germany

  • Arthur Ernst

    Max Planck Institute for Micrstructure Physics, Halle, Germany

  • Martin Lueders

    Daresbury Laboratory, UK

  • Zdzislawa Szotek

    Daresbury Laboratory, UK

  • Walter Temmerman

    Daresbury Laboratory, UK