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Updated: Sep 29, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Analyzing experimental electron density with the localized-orbital locator
Vladimir Tsirelson1, Adam Stash
1Mendeleev University of Chemical Technology, Miusskaya Sq. 9, Moscow 125047, Russia. tsirel@muctr.edu.ru
Abstract:
The localized-orbital locator, which describes the features of bonding in terms of the local kinetic energy, is approximately expressed as a function of electron density and its first and second derivatives. Calculations based on accurate electron densities derived from X-ray diffraction data are carried out for crystals with different types of chemical bonds. It is demonstrated that the localized-orbital locator reveals the features of atomic interactions in a solid state and allows the covalent, ionic and van der Waals bonds to be distinguished.
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