SIMULATION OF THE OXYGEN-ATOM VACANCY IN THE HIGH-TEMPERATURE SUPERCONDUCTOR TIBA2CAN-1CUNO2N+2.5(N = 1)

These simulation calculations for the oxygen-atom vacancy in the high temperature superconductor TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) have been performed by means of the tight-binding approximation based on the EHMO method. The results indicate that the effect of the oxygen-atom vacancy on the charge distributions at the Tl-, Ba-, Cu- and O-atom sites is appreciably different and that there may exist two kinds of Cu cation with different net charges (approximately + 3.0 or approximately + 1.0) due to the oxygen-atom vacancy in the lattice. The electric field gradient at the site of the oxygen-atom vacancy has been calculated. The position of the oxygen-atom vacancy which favours the high temperature superconductivity of TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) has been discussed.