Structural, dynamical & electronic properties of CaCuO{sub 2}
- Allahabad Univ. (India)
The scalar relativistic version of an accurate first principles full potential self- consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-Tc oxide superconductors, i.e., CaCuO2. 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 also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of pure CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(.86)Sr(.14)CuO(2). 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. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it as the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.
- Research Organization:
- National Aeronautics and Space Administration, Washington, DC (United States); National Aeronautics and Space Administration, Houston, TX (United States). Lyndon B. Johnson Space Center
- OSTI ID:
- 121645
- Report Number(s):
- CONF-940627--Vol.2; ON: TI95017155
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure of superconductors without apical oxygen: Sr[sub 2]CuO[sub 2]F[sub 2], Sr[sub 2]CuO[sub 2]Cl[sub 2], and Ca[sub 2]CuO[sub 2]Cl[sub 2]
Fermi surface of UPt/sub 3/ within the local-density approximation