Inter-atomic potential models have been derived for La 2 CuO 4 . 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 Cu 2+ 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 Cu 3+ ions. Bipolaron formation is also investigated.
No takes yet. Share an insight, caveat, or question.
Islam et al. (1988) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: