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

Z. Zeng; Diana Guenzburger; D. E. Ellis

doi:10.1103/PhysRevB.59.6927

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

Z. Zeng, Diana Guenzburger, D. E. Ellis

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

44 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 language	English (US)
Pages (from-to)	6927-6937
Number of pages	11
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	59
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.59.6927
State	Published - 1999

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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

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; M{\"o}ssbauer hyperfine parameters were calculated for Fe11O6(OH)6 (O2CPh)15 and compared to reported experimental values.",

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doi = "10.1103/PhysRevB.59.6927",

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AU - Zeng, Z.

AU - Guenzburger, Diana

AU - Ellis, D. E.

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N2 - 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.

AB - 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.

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

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