Comparative Analysis of Experimental and Theoretical Zero-Field Splitting and Zeeman Electronic Parameters for Fe²⁺ Ions in FeX₂·4H₂O (X = F, Cl, Br, I) and [Fe(H₂O)₆](NH₄)₂(SO₄)₂

• Authors: M. Zając , C. Rudowicz
• Languages of publication: EN

Abstracts

EN

Spectroscopic and magnetic properties of Fe²⁺ (3d⁶; S=2) ions at orthorhombic sites in FeX₂·4H₂O (X = F, Cl, Br, I) crystals are compared with those in [Fe(H₂O)₆](NH₄)₂(SO₄)₂ (FASH). The microscopic spin Hamiltonian modeling utilizing the package MSH/VBA enables prediction of the zero-field splitting parameters and the Zeeman electronic ones. Wide ranges of values of the microscopic parameters, i.e. the spin-orbit (λ), spin-spin (ρ) coupling constants, and the crystal-field (ligand-field) energy levels (Δp_{i}) within the ⁵D multiplet are considered to establish the dependence of the zero-field splitting parameters b_{k}^{q} (in the Stevens notation) and the Zeeman factors g_{i} on λ, ρ, and Δp_{i}. By matching the theoretical spin Hamiltonian parameters and the experimental ones measured by EMR, the suitable values of λ, ρ, and Δp_{i} are determined. The novel aspect is prediction of the fourth-rank zero-field splitting parameters and the ρ (spin-spin)-related contributions, not considered in previous studies. The MSH predictions provide guidance for high-magnetic field and high-frequency EMR measurements.

Keywords

EN

33.35.+r; 71.70.Ch; 71.70.Ej; 76.20.+q; 76.30.-v; 76.30.Fc; 87.80.Lg

Discipline

• 76.30.-v: Electron paramagnetic resonance and relaxation(see also 33.35.+r Electron resonance and relaxation in atomic and molecular physics; 87.80.Lg Magnetic and paramagnetic resonance in biological physics)
• 76.20.+q: General theory of resonances and relaxations
• 76.30.Fc: Iron group (3d) ions and impurities (Ti-Cu)
• 33.35.+r: Electron resonance and relaxation(see also 76.30.-v Electron paramagnetic resonance and relaxation in condensed matter)
• 71.70.Ch: Crystal and ligand fields
• 71.70.Ej: Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect
• 87.80.Lg: Magnetic and paramagnetic resonance

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 1
• Pages: 19-23

Dates

published

2017-07

Contributors

author

M. Zając

• Institute of Physics (IP), West Pomeranian University of Technology, al. Piastów 17, 70-310 Szczecin, Poland

author

C. Rudowicz

• Institute of Physics (IP), West Pomeranian University of Technology, al. Piastów 17, 70-310 Szczecin, Poland
• Visiting Professor: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89B, 61-614 Poznań, Poland

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Identifiers

DOI

10.12693/APhysPolA.132.19