Session T36: Frontiers in Electronic Structure Theory

2:30 PM–5:30 PM, Wednesday, March 18, 2009
Room: 408

Sponsoring Units: DCP DCOMP
Chair: Brian Landry, Harvard University

Abstract ID: BAPS.2009.MAR.T36.6

Abstract: T36.00006 : Self-interaction correction in multiple scattering theory -- Application to transition metal oxide

3:30 PM–3:42 PM

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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)

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.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2009.MAR.T36.6