Crystal field splitting diagrams

Abstract

Presents a method for determining crystal field splitting patterns within the ionic model without the use of formal group theory.

Magnetic anisotropy in trigonal planar Fe(ii) bis(trimethylsilyl)amido complexes of the type [Fe{N(SiMe3)2}2L]—experiment and theory

“…Due to many-body interactions, it is not unexpected that these values do not reproduce the classical trigonal-planar splitting derived for the d 1 case. 37,38,43 However, the findings from above are confirmed, i.e. upon 'filling' the levels with six electrons, type B complexes possess a doubly occupied d z 2 orbital yielding a non-degenerate ground state, whereas in type A complexes, d z 2 and d yz orbitals are close in energy with d yz being lower.…”

Interface reconstruction with emerging charge ordering in hexagonal manganite

“…To understand this fact, we analyze the 3d orbital occupation of MnO and also compare it with that of FeO double layers in LuFe 2 O 4 . Within the trigonal bipyramid crystal field, d orbitals of the Mn/Fe cation split into three energy levels: (i) the lowest doublet d xz and d yz , (ii) the doublet d xy and , and (iii) the highest singlet ( 30 ). Figure 5 (A and B) indicates that Mn 3+ and Mn 2+ have 3d 4 and 3d 5 configurations, respectively, which lead to a vacant orbital for Mn 3+ and an occupied orbital for Mn 2+ .…”

Some continuous geometry transitions and the consequences for a transition‐metal atom

“…For the sake of completeness, we add that Companion and Komarynsky [4] many years ago presented the results of a study that has some similarities with ours. However, they did not consider the full continuous symmetry transitions as we do, neither did they relate their analytical results to those of group theory, nor did they attempt to calculate the values of the parameters of their model ab initio.…”