First-principles calculations of Mössbauer hyperfine parameters for solids and large molecules

Diana Guenzburger*, Donald E Ellis, Z. Zeng

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.

Original languageEnglish (US)
Pages (from-to)25-36
Number of pages12
JournalHyperfine Interactions
Volume113
Issue number1-4
StatePublished - Dec 1 1998

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Nuclear and High Energy Physics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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