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 (NASA), 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; TRN: 99:003584
- Resource Relation:
- Conference: 4. international conference and exhibition of the World Congress on Superconductivity, Orlando, FL (United States), 27 Jun - 1 Jul 1994; Other Information: PBD: 1994; Related Information: Is Part Of Proceedings of the fourth international conference and exhibition: World Congress on superconductivity. Volume 2; Krishen, K.; Burnham, C. [eds.] [National Aeronautics and Space Administration, Houston, TX (United States). Lyndon B. Johnson Space Center]; PB: 400 p.
- Country of Publication:
- United States
- Language:
- English
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