Shell model parameters for layered copper oxides
- 20 February 1995
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 7 (8) , 1625-1638
- https://doi.org/10.1088/0953-8984/7/8/011
Abstract
The lattice dynamics of layered copper oxides is usually studied within the shell model using parameters obtained from calculations of simpler oxides. In this paper, this approach is complemented with a model treatment of the cation-oxygen short-range potential parameters. For two groups of ionic pairs, Ae2+-O2- and Re3+-O2- (where Ae is an alkaline earth element and Re is a rare earth element or yttrium), the estimated values of these parameters and various cation coordinations are applied in shell model calculations of Ca2CuO3, (Pr,Sr)2CuO4 (T, T', and T* phases), YBaCuFeO5, YBa2Fe3O8 and HgBa2CuO4. The results of the calculations are found to be in reasonable agreement with the existing Raman and infrared data.Keywords
This publication has 58 references indexed in Scilit:
- Calculation of Raman- and infrared-active modes of CaPhysical Review B, 1989
- Normal modes of tetragonal Yand orthorhombic YPhysical Review B, 1989
- Lattice dynamics of the high- superconductorPhysical Review B, 1988
- Raman measurements of YBa2Cu3O7−δ single crystalsSolid State Communications, 1988
- Dynamics of atoms in the high-temperature superconductor YBa2Cu3O7??Zeitschrift für Physik B Condensed Matter, 1988
- Lattice dynamics of the high-Tc superconductor La2−xMxCuO4Solid State Communications, 1987
- Normal-coordinate calculation of the zero-wavevector vibrations of YBa2Cu3O7Solid State Communications, 1987
- Cu-O vibrations ofPhysical Review B, 1987
- Phonon dispersion curves forPhysical Review B, 1987
- Electron-phonon interaction in the new superconductors (Ba,SrPhysical Review Letters, 1987