Electronic band structures of CuBa2Can-1CunO2n+2 and CuBa2Can-1CunO2n+1F (n=3-5)

First-principles electronic-band-structure calculations are performed in order to show the possibility that the Fermi surfaces can be designed effectively by substituting some of the apical oxygen with fluorine in Cu-based cuprates. The F atom is very much effective to dope the outer CuO2 planes with electrons, generally. In an extreme case, however, if we substitute 50% of the apical O atoms with F atoms, the Fermi surfaces derived from the inner CuO2 planes seems to be doped with hole due to the hybridization among the bands crossing the Fermi level. (C) 2001 Elsevier Science B.V. All rights reserved.