Electronic structure and hyperfine interactions of T, T* and T' phases of (La1-xGdx)2Cu1-yFe yO4

Liqun Guo*, Donald E Ellis, E. Baggio-Saitovitch

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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 languageEnglish (US)
Article number008
Pages (from-to)5025-5043
Number of pages19
JournalJournal of Physics: Condensed Matter
Volume7
Issue number26
DOIs
StatePublished - Dec 1 1995

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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