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.
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