Tuesday, October 9, 2012

1210.2115 (Lucas K. Wagner)

Correlation in the transition metal-oxygen bond    [PDF]

Lucas K. Wagner
Very accurate wave functions are calculated for model transition metal oxide systems as representatives of the general solid systems. These wave functions are decomposed using reduced density matrices to study the underlying strong correlation of electrons. The correlation is primarily of left-right type between the transition metals and the oxygen atoms, which is mediated by excitations from the nominal single Slater ground state into antibonding and d-type orbitals. In a localized representation, this correlation manifests itself in a 2-electron hopping term that is off-diagonal. This term is of similar magnitude to the commonly considered Hubbard-type on-site interaction.
View original: http://arxiv.org/abs/1210.2115

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