Electronic structure, spin couplings, and hyperfine properties of nanoscale molecular magnets

Z. Zeng, Diana Guenzburger, Donald E Ellis

Research output: Contribution to journalArticle

43 Scopus citations

Abstract

First-principles self-consistent spin-polarized electronic structure calculations were performed for the nanoscale magnetic molecules Mn12O12(CH3COO)16 (H2O)4 and Fe11O6 (OH)6 (O2 CPh)15. The numerical discrete variational method was employed, within density-functional theory. Charges and magnetic moments were obtained for the atoms, as well as density of states diagrams, and charge- and spin-density maps. For Mn12O12 (CH3COO)16 (H2O)4, values of the Heisenberg exchange parameters J were derived from the calculations; Mössbauer hyperfine parameters were calculated for Fe11O6(OH)6 (O2CPh)15 and compared to reported experimental values.

Original languageEnglish (US)
Pages (from-to)6927-6937
Number of pages11
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number10
DOIs
StatePublished - Jan 1 1999

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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