ELECTRONIC-STRUCTURE OF CACUO2

The scalar relativistic version of an accurate first principles full potential self-consistent linearized muffintin orbital ( LMTO ) method has been employed for describing the physical properties of the parent system of the high_Tc oxide superconductors i.e., CaCuo 2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO-ASA method in the sense that it permits a completely general shape of the potential and the charge density.Also, in contrast to LMTO - ASA, the present method is capable of treating distorted lattice structures accurately. The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three-dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers.