Effect of Li and Li-RE Co-Doping on Structure, Stability, Optical and Electrical Properties of Bismuth Magnesium Niobate Pyrochlore

Koroleva, M. S.; Krasnov, A. G.; Senyshyn, A.; Schökel, A.; Shein, I. R.; Vlasov, M. I.; Piir, I. V.

doi:10.1016/j.materresbull.2021.111520

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Title:	Effect of Li and Li-RE Co-Doping on Structure, Stability, Optical and Electrical Properties of Bismuth Magnesium Niobate Pyrochlore
Authors:	Koroleva, M. S. Krasnov, A. G. Senyshyn, A. Schökel, A. Shein, I. R. Vlasov, M. I. Piir, I. V.
Issue Date:	2022
Publisher:	Elsevier Ltd Elsevier BV
Citation:	Effect of Li and Li-RE Co-Doping on Structure, Stability, Optical and Electrical Properties of Bismuth Magnesium Niobate Pyrochlore / M. S. Koroleva, A. G. Krasnov, A. Senyshyn et al. // Materials Research Bulletin. — 2022. — Vol. 145. — 111520.
Abstract:	New Bi1.5Mg0.9-xLixNb1.5O7–δ (x = 0.25; 0.40) and Bi1.4RE0.1Mg0.5Li0.4Nb1.5O7–δ (RE – Eu, Ho, Yb) compounds with the pyrochlore structure were synthesized. The displacements of the A-site atoms (96g) and O' ones (32e) as well as the Li and RE atoms distribution in the A-sites were determined. The dopant distribution was proven by ab initio calculations. The most preferable (Bi1.5Li0.5)(Nb1.5Mg0.5)O7 model was predicted with a direct band gap of 3.18 eV corresponding to the experimental Eg for Bi1.5Mg0.5Li0.4Nb1.5O7–δ. The thermal stability of the compounds in air up to 1100–1220 °C and the reducing atmosphere up to 400 °C was determined. The charge disbalance in the A2O' sublattice and the oxygen vacancies predetermine the dielectric behavior of the ceramics up to 200 °C, the mixed conductivity at high temperatures (T > 200 °C), and the proton transport up to 400 °C. © 2021 Elsevier Ltd.
Keywords:	AB INITIO CALCULATION ATOMS DISTRIBUTION COMPLEX BISMUTH NIOBATES ELECTRICAL PROPERTIES THERMAL STABILITY BINARY ALLOYS CALCULATIONS ENERGY GAP LITHIUM MAGNESIUM NIOBIUM COMPOUNDS THERMODYNAMIC STABILITY AB INITIO CALCULATIONS ATOM DISTRIBUTION BISMUTH MAGNESIUM NIOBATE CO-DOPING COMPLEX BISMUTH NIOBATE LI$++$ OPTICAL AND ELECTRICAL PROPERTIES PROPERTY STRUCTURE STABILITY THERMAL ATOMS
URI:	http://elar.urfu.ru/handle/10995/112144
Access:	info:eu-repo/semantics/openAccess
RSCI ID:	46978022
SCOPUS ID:	85112737748
WOS ID:	000702763600004
PURE ID:	23892535
ISSN:	0025-5408
DOI:	10.1016/j.materresbull.2021.111520
metadata.dc.description.sponsorship:	This work is supported by the German-Russian Interdisciplinary Science Center (G-RISC) funded by the German Federal Foreign Office via the German Academic Exchange Service (DAAD) (the research project No M-2020a-4_d), and by RFBR according to the research project No 19-03-00642 A. The study was performed using the equipment of the Center for Shared Use of Scientific Equipment ?Khimiya? of the Institute of Chemistry FRC Komi Science Center, Ural Branch of the Russian Academy of Science. We acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. Parts of this research were carried out at PETRA III using beamline P02.1.
Appears in Collections:	Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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