Modified Crystal Field Theory and its Applications

Abstract

A new original approach to the study of coordination complexes with pa ra mag netic ions, the modified crystal field theory (MCFT), is represented in the monograph. The approach is based on a new parametrization of the problem by the effective nuc lear charge of a paramagnetic ion. Implicit accounting for ligand electrons signifi cantly enhances the predictive capability of the proposed method. The book gives some examples of the MCFT applications for the in terpretation of various experiments. To describe the spin state variations of pa ramagnetic ions under different coordination complex distortions the spin state diagrams are suggested for the first time.

FeMoO4 Revisited: Crosslike 90° Noncollinear Antiferromagnetic Structure Caused by Dzyaloshinskii–Moriya Interaction

“…These two IRP’s are differentiated and chosen to achieve a maximum single-ion anisotropy. In accordance with our calculations using a modified crystal field approach , both Fe 2+ (3d 6 ) ions in an octahedral coordination remain in the high spin state with S 2 ≈ 6. The calculated largest single-ion anisotropy is along the a -axis for the 4 i -sites.…”

“…A symmetry method described in refs and has been applied to evaluate the magnetic structure of α-FeMoO 4 compatible with the lattice topology. The orientation of single-ion anisotropies of Fe-ions has been calculated with the help of a modified crystal field theory. , …”

“…The orientation of single-ion anisotropies of Fe-ions has been calculated with the help of a modified crystal field theory. 35,36 3. RESULTS AND DISCUSSION 3.1.…”

Magnetic Anisotropy in the CoII-AlIII-nitrate Layered Double Hydroxides with the Co/Al Ratios 2, 3, and 4

“…To proceed with direct calculations of energy spectrum and g-factor values for Co II ions in the possible Co-Al configurations, we used the Modified Crystal Field Theory (MCFT), the original semi-empirical approach for calculations of the electronic structure of paramagnetic ions in coordination complexes with arbitrary symmetry and numbers of ligands [16,17]. The spin-orbit coupling is incorporated into MCFT and the positions of ligands, the ligands charges and the effective nuclear charge of the metal ion are the input parameters.…”

Magnetic-field-assisted deposition of self-assembling crystallite layers of Co2+-containing layered double hydroxides

“…The directional anisotropy arises due to the anisotropy of the magnetic susceptibility, χzz>>χxx above. The Modified Crystal Field Theory [30,31] was used (see the ESI for more detail).…”