Determination of the position of a dopant by DFT analysis; solid-state syntheses of Zn3Nb2O8 doped with Eu3+

Mocanu Liviu and Birdeanu Mihaela: Determination of the position of a dopant by DFT analysis; solid-state syntheses of Zn3Nb2O8 doped with Eu3+.

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Abstract

The present paper aims to provide an objective criterion for establishing the position of a dopant (Eu3+ ) in a given crystalline matrix (Zn3Nb2O8). Following the analysis of the general conditions, regarding the size of the doping ion correlated with the reticular distances and / or the size of the coordination polyhedra, it remains to be established the concrete place that it will occupy, substitutional or interstitial. The criterion is based on the principle of minimum energy of the system, as a condition of existence of doped structure, which is why the method is applicable for a large variety of crystalline materials.

Item Type: Conference or Workshop Item
Journal or Publication Title: Proceedings of the International Symposium on Analytical and Environmental Problems
Date: 2023
Volume: 29
ISBN: 978-963-306-963-9
Page Range: pp. 207-210
Language: English
Publisher: University of Szeged
Place of Publication: Szeged
Event Title: 29th International Symposium on Analytical and Environmental Problems
Event Type: Conference
Event Location: Szeged
Event Dates: 2023. november 13-14.
Related URLs: https://acta.bibl.u-szeged.hu/82256/
Uncontrolled Keywords: Elektrokémia
Additional Information: Bibliogr.: 210. p. ; ill. ; összefoglalás angol nyelven
Subjects: 01. Natural sciences
01. Natural sciences > 01.04. Chemical sciences
Date Deposited: 2023. Nov. 23. 11:11
Last Modified: 2023. Nov. 23. 11:11
URI: http://acta.bibl.u-szeged.hu/id/eprint/82421

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