Abstract
Electronic structures and hyperfine interactions associated with the Cu-O environment of T, T*, and T' phases of (La1-xGd x)2CuO4 were studied, using the density functional theory in an embedded cluster approach. Mossbauer isomer shifts, electric field gradients and contact hyperfine fields for Fe-substituted species were determined for comparison with experiments performed on Fe:(La, Gd) 1.85Sr0.15CuO4. These data are used to describe the response of charge and spin densities around Cu sites to sixfold (T), fivefold (T*), and fourfold (T') oxygen coordination.
Original language | English (US) |
---|---|
Article number | 008 |
Pages (from-to) | 5025-5043 |
Number of pages | 19 |
Journal | Journal of Physics: Condensed Matter |
Volume | 7 |
Issue number | 26 |
DOIs | |
State | Published - 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics