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Partially Oxidized Transition-Metal Polymers; Stabilization of Mixed Valence States

  • M. C. Böhm
Part of the Lecture Notes in Chemistry book series (LNC, volume 45)

Abstract

The theoretical description of spatial hole-state properties in low-dimensional materials is a central problem in electronic structure theories of the solid state [IV.42–IV.45]. Two extreme solutions are in principle accesible in numerical methods that are formulated in any one-determinantal approximation. The removal of an electron can be described in terms of “spatially uncorrelated” Bloch orbitals under the assumption of the validity of Koopman’s theorem [IV.46]. Some time ago it had been suggested by Seitz that the description of hole-states in terms of delocalized Bloch orbitals is a physically reliable approximation in crystalline solids [IV.47]. In the past years the spatial localization properties of holes have been reinvestigated by Kunz and coworkers in simple narrow-band insulators of the Mott-Hubbard type. Energetic consequences of electron removal from localized orbitals of the Heitler-London type have been studied by elaborate computational methods [IV.42,IV.43,IV.48].

Keywords

Charge Density Wave Symmetry Reduction Coherent Potential Approximation Mixed Valence State Electron Removal 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • M. C. Böhm
    • 1
  1. 1.Institut für Physikalische Chemie, Physikalische Chemie IIITechnische Hochschule DarmstadtDarmstadtDeutschland

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