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.
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Authors
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Markus Daene
Oak Ridge National Lab
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Wolfram Hergert
Martin Luther University Halle, Germany
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Arthur Ernst
Max Planck Institute for Micrstructure Physics, Halle, Germany
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Martin Lueders
Daresbury Laboratory, UK
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Zdzislawa Szotek
Daresbury Laboratory, UK
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Walter Temmerman
Daresbury Laboratory, UK