Gram–Charlier approach for anharmonic atomic displacements in inorganic solids: A review

Volkov, S.N.; Charkin, D.O.; Firsova, V.A.; Aksenov, S.M.; Bubnova, R.S.

Авторы: Volkov S.N., Charkin D.O., Firsova V.A., Aksenov S.M., Bubnova R.S.
Журнал: Crystallography Reviews
Том: 29
Номер: 3
Год издания: 2023
Издательство: Taylor & Francis
Местоположение издательства: United Kingdom
Первая страница: 147
Последняя страница: 190
DOI: 10.1080/0889311x.2023.2266400
Аннотация: All thermal vibrations of atoms are in fact anharmonic – this is the underlying reason for the manifestation of many physical properties of solids, primarily its thermal expansion. By now, over three decades have passed from the seminal works of Kuhs, and ‘anharmonic’ approaches are now widely used for the description of thermal displacements of the atoms. Experimental data for studies of this phenomenon can be acquired from targeted diffractionexperiments, and in this mini review, we analyse the current state of this area, mostly for the inorganic structures. The modern crystallographic hardware and software permits to correct the description ofanharmonicity for the objects whereof one or two decades ago this phenomenon was either neglected or beyond the power of data processing. In general, the asphericity of electron density distributionis not necessarily caused by anharmonic motions; another possible reason is the displacement of valence electrons due to the formation of chemical bonds. We analyse the hitherto reported examplesof anharmonic description of thermal motions; this phenomenon is most pronounced for univalent cations (like alkalis, silver, copper and thallium) and anions (halides). We also present the new Anharmonicity program suite which permits to determine the maxima of distribution of probability density.
Добавил в систему: Чаркин Дмитрий Олегович

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Gram–Charlier approach for anharmonic atomic displacements in inorganic solids: A reviewстатья

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