Differences Between High-TcOxides Containing Six-, Five-, Four- And Two-Fold Coordinated Copper

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Abstract
Atomistic simulation techniques are used to investigate the defect properties and redox energies of a series of ternary cuprates with different copper coordinations to oxygen. In particular, results are reported for La2CuO4, LaNdCuO4, Nd2CuO4, Y2CuO4 and YBa2Cu3O6, amongst others. The implications for the high-temperature superconducting behaviour of these oxides when made non-stoichiometric are discussed in detail. We compare “hole” and “electron” superconductors. In addition we suggest that the variation of Tc with oxygen content, X, for YBa2Cu3O6+X and Y1-zCazBa2Cu3O6+X is linked to the two very different environments of Cu in this system.