Method for determination of the fourth-rank zero field splitting parameters from the zero field energy levels for spin <(S)over tilde>=2 systems - Case studies: Fe2+ ions in [Fe(H2O)6](NH4)2(SO4)2 and forsterite (Fe2+:Mg2SiO4), and Cr2+ ions in (ND4)2Cr(D2O)6(SO4)2 and Rb2Cr(D2O)6(SO4)2

被引：1
|
作者：
Kozanecki, Michal [1 ]
Rudowicz, Czeslaw [1 ]
机构：
[1] Adam Mickiewicz Univ, Fac Chem, Umultowska 89B, PL-61614 Poznan, Poland
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2020年 / 493卷
关键词：
High-magnetic field; Electron magnetic resonance; Zero-field splitting; Fe2+; Cr2+; S=2 ion; ELECTRON-PARAMAGNETIC-RESONANCE; HIGH-FREQUENCY; FERROUS ION; MAGNETIC-PROPERTIES; HAMILTONIAN PARAMETERS; S=2 IONS; COMPLEXES; STANDARDIZATION; SPECTROSCOPY; PRESSURE;
D O I：
10.1016/j.jmmm.2019.165670
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Recent developments in high-magnetic field/high-frequency electron magnetic resonance (HMF-EMR) techniques offer improved capabilities for determination of the spin Hamiltonian (SH) parameters, including the fourth-rank zero field splitting (ZFS) parameters (ZFSPs) for spin (S) over tilde = 2 systems. However, the density functional theory (DFT) and ab-initio methods provide predictions of the ZFS energies from which usually only the second-rank ZFSPs are obtained. Here we present an analytical method for determination of the fourth-rank ZFSPs from the ZFS energy levels for (S) over tilde = 2 ions at orthorhombic sites. This enables assessment of their significance and determination of the dominant parameters. Applications of this method for Fe2+ in [Fe(H2O)(6)](NH4)(2)(SO4)(2), Fe2+ in forsterite (Fe2+:Mg2SiO4), and Cr2+ ions in (ND4)(2)Cr(D2O)(6)(SO4)(2) and Rb2Cr(D2O)(6)(SO4)(2) indicate an important role of the fourth-rank ZFSPs. The analytical formulas derived by us may be applied to other 3d(6) and 3d(4) ((S) over tilde = 2) ions at orthorhombic sites in various hosts for better modeling of spectroscopic and magnetic properties of these systems.
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页数：12
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