Effect of oxygen deficit on the state of iron atoms and {sup 57}Fe Moessbauer spectral parameters in YBa{sub 2}(Cu{sub 1-x}Fe{sub x}){sub 3}O{sub 6.0} by the results of X{sub {alpha}}-DV calculations

Journal Article · Sat Jan 01 04:00:00 EST 1994 · Journal of Structural Chemistry

DOI:https://doi.org/10.1007/BF00753524· OSTI ID:39277

Yurieva, E I; Zhukov, V P; Gubanov, V A

The electronic structure of the clusters [Fe{sup m}O{sub n}]{sup m{minus}2n}, which model local structure defects arising in doping the tetragonal phase of yttrium-barium ceramics with iron atoms, has been calculated using the X{sub {alpha}}-discrete variation (DV) method. According to the results of calculations of the hyperfine magnetic field and the quadrupole splitting of {sup 57}Fe Moessbauer spectra in YBa{sub 2}(Cu{sub 1-x}Fe{sub x}){sub 3}O{sub 6.0}, the gamma resonance (GR) doublet with quadrupole splitting {vert_bar}{Delta}{vert_bar} {approximately} 2 mm/s is most likely attributable to the Fe atoms localized in the Cu(1) position and having the valence of 2+ and a dumbbell configuration of the nearest environment cluster.

• Sponsoring Organization: USDOE
• OSTI ID: 39277
• Journal Information: Journal of Structural Chemistry, Journal Name: Journal of Structural Chemistry Journal Issue: 4 Vol. 34; ISSN JSTCAM; ISSN 0022-4766
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
BARIUM OXIDES
COPPER OXIDES
CRYSTAL DEFECTS
CRYSTAL DOPING
ELECTRONIC STRUCTURE
IRON OXIDES
MATHEMATICAL MODELS
MOESSBAUER EFFECT
TETRAGONAL LATTICES
YTTRIUM OXIDES