Abstract
The electronic structure of high temperature superconductor YBCO is calculated by pseudopotential density functional theory using VASP code for different values of ZO(4). Comparison of the results of equilibrium ZO(4) with other calculation techniques indicates the capability of pseudopotential VASP code in energy band structure calculations for HTSCs. Both charge distribution and band structure calculations indicate the transfer of hole carriers from the CuO chains to the CuO2 planes with the increase of ZO(4). It is resulted that the increase of Cu(1)–O(4) bond lengths causes the creation of holes in the CuO2 planes. The redistribution of charge density confirms the charge transfer phenomenon. Also, the increase of ZO(4) causes a decrease in EF and N(EF). The hole transfer by moving O(4) towards the CuO2 planes could be considered for optimization of HTSC properties. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
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