The hyperfine interactions in Fe substituted copper oxide ternary and quaternary compounds with perovskite-related structures are studied, using the local density theory in an embedded cluster approach. The self-consistent electronic structure is examined for Cu and Fe sites in a number of plausible local geometries representative of La2CuO4, YBa2Cu3O7-δ and related materials. Mössbauer isomer shifts, electric field gradients, magnetic moments and contact hyperfine fields are presented for comparison with experiment and discussed in light of lattice structure data.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Energy Engineering and Power Technology
- Electrical and Electronic Engineering