Anomalous changes in CuO2 plane in YBa2Cu4O8 under pressure

We report the results of an atomistic simulation study of the pressure-induced structural changes in YBa₂Cu₄O₈ from 0 to 20 GPa. It is found that the crystal has similar compressibilities in the a- and b-directions over the whole pressure range, whereas in the c-direction there are quite different compressibilities at different pressures. Our results suggest that there exists a correlation between the charge transfer and the change in the Cu(2)---O(1) bond length, but we do not support the suggestion of a direct dependence of T_c on the length of this bond. However, we predict that there are anomalous changes in the CuO₂ plane with pressure, which we propose may lead to a charge carrier redistribution on in-plane copper and in-plane oxygens, which in turn may be related to the optimum carrier concentration in the CuO₂ plane.