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Static Simulation Studies of La2CuO4

  • C. R. A. Catlow
  • S. M. Tomlinson
Part of the NATO ASI Series book series (ASIC, volume 276)

Abstract

In this paper we describe the application of classical static lattice simulation techniques to the study of the lattice dynamics, dopant incorporation and valence states of La2CuO4. We also discuss the mechanisms by which ‘chemical’ bipolaron states may form, and present results which suggest the stability of inter-layer Cu3+ bipolarons on the copper sub-lattice, and peroxy like bipolarons on the oxygen sub-lattice.

Keywords

Formation Energy Disproportionation Reaction Phonon Dispersion Curve Charge Disproportionation Soft Phonon Mode 
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

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • C. R. A. Catlow
    • 1
  • S. M. Tomlinson
    • 1
  1. 1.Department of ChemistryUniversity of KeeleStaffordshireUK

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