POLLET, Michaël; ARTEMENKO, Alla

doi:10.1021/jp4047787

Metadatos

Mostrar el registro completo del ítem

Licencia de uso del documento

POLLET, Michaël
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

ARTEMENKO, Alla
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

Idioma

Article de revue

Este ítem está publicado en

Journal of Physical Chemistry A. 2013, vol. 117, n° 30, p. 6536-6547

American Chemical Society

Resumen en inglés

The possible existence of an intermediate spin state is now a few decades fascinating solid state chemists and physicists, experimentalists, and theoreticians. In this article, we revise some recent results on the stability diagrams of spin states, low, high, or intermediate, in distorted environments and extend their approach to redraw more realistic diagrams for d(4), d(5), and d(6) ions in a tetragonally distorted 6-fold oxygen environment (D4h, D2d, and C4ν). The model relies on a point charge model and further uses effective parameters to account for the cubic field drift on spin state change and for suitable values for solid state of the expectation values of the 3d-radial wave functions; additionally the model uses rational parameters to characterize the distortion; finally, we also consider the possible existence of states' combinations to propose reliable stability diagrams. Whatever the representation involved in the distortion, the existence domain of the intermediate spin state appears very small and more likely replaced with mixtures of cations in low and high spin states; the opportunity of induced distortive ordering is discussed.< Leer menos

Palabras clave en inglés

Stability diagrams

Spin states

Cations

Metadatos

Licencia de uso del documento

Spin state diagrams of 3dn cations in tetragonally distorted octahedral sites

Idioma

Este ítem está publicado en

Resumen en inglés

Palabras clave en inglés

DOI

Orígen

Centros de investigación