Computer modelling studies of defects and valence states in La2CuO4
- 29 February 1988
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 21 (6) , L109-L117
- https://doi.org/10.1088/0022-3719/21/6/003
Abstract
Inter-atomic potential models have been derived for La2CuO4. The models correctly reproduce the structure of the orthorhombic phase, and yield calculated phonons dispersion curves showing a soft mode. Defect simulations show a large energy barrier to the Cu2+ disproportionation reaction, but find that doping of the material and oxidation of the doped material are energetically favoured. The calculations show that the latter takes place with formation of Cu3+ ions. Bipolaron formation is also investigated.Keywords
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