Simulation of crystal structure of Tl Ba2Can−1 CUnO2n+3 (n=1, 2, 3, 4 ) superconductors by empirical atom-atom potentials

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Abstract

The crystal structure of Tl Ba2Can−1 CUnO2n+3 (n = 1, 2, 3, 4 ) superconductors was simulated by employing the empirical atom-atom potentials derived from compounds BaO, CuO, CaO, CaCuO2 and TlBa2CuO5. The calculated results revealed that as n increased the interatomic distance Ca(1)-O(1), Cu(1)-O(2) became shorter, but Tl-O(2) distance become longer. The simulation study suggest that the additional perovskite CaCuO2 unit make the charge distributions of Cu(1) and O(1) atoms along the c-axis become asymmetric and O(2) displacement toward Cu(1)-O(1) sheets, which gives rise to a strong polarization of Tl-O(2) bond and the increasing hole concentration in Cu(1)-O(1) layers, therefore Tc values are favourablely enhanced.

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