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Regensburg 2004 – scientific programme

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TT: Tiefe Temperaturen

TT 28: FV-internes Symposium ”Theoretical Modeling of Materials with Correlated Electrons”

TT 28.3: Fachvortrag

Thursday, March 11, 2004, 14:50–15:15, H20

How Chemistry Controls Electron Localization in 3d1 Perovskites — •O. K. Andersen — Max-Planck Institute for Solid State Research, D-70506 Stuttgart

A current route to describing the physical properties of real materials with strongly correlated electrons, is to derive a low-energy Hubbard Hamiltonian using Wannier-functions obtained by a density-functional calculation, and to solve it using the dynamical mean-field approximation. As an example, we consider the series of 3d1 orthorhombic perovskites SrVO3, CaVO 3, LaTiO3, and YTiO3, in which an increasing tilting and rotation of the oxygen octahedron is accompanied by an increasing localization of the t2g electron; the vanadates are mass-enhanced metals and the titanates Mott insulators. We show that cation covalency, rather than ion-sizes and JT-distortions, is the controlling mechanism.

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