Vibrational Spectra of Strontium Bismuth Molybdate: Experiment and First Principles Calculation

E. V. Sokolenko; Соколенко Е. В.; E. S. Buyanova; Буянова Е. С.; Z. A. Mikhailovskaya; Михайловская З. А.; G. V.  Slyusarev; Слюсарев Г. В.

doi:10.31857/S0002337X23030132

Vibrational Spectra of Strontium Bismuth Molybdate: Experiment and First Principles Calculation

Authors: Sokolenko E.V.¹, Buyanova E.S.², Mikhailovskaya Z.A.²^,3, Slyusarev G.V.¹
Affiliations:
1. North-Caucasus Federal University, 355017, Stavropol, Russia
2. Yeltsin Federal University, 620002, Yekaterinburg, Russia
3. Zavaritskii Institute of Geology and Geochemistry, Ural Branch, Russian Academy of Sciences, 620016, Yekaterinburg, Russia
Issue: Vol 59, No 3 (2023)
Pages: 294-300
Section: Articles
URL: https://journals.rcsi.science/0002-337X/article/view/140166
DOI: https://doi.org/10.31857/S0002337X23030132
EDN: https://elibrary.ru/YUARIY
ID: 140166

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Abstract
About the authors
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Abstract

This paper presents first principles quantum-chemical calculations of vibrational spectra of SrMoO4 clusters and clusters of Sr0.4Bi0.4MoO4, a cation-deficient scheelite-like phase. The calculation results are compared to experimental Raman spectroscopy data. The effects of bismuth incorporation and structural disorder in the clusters show up as additional scissoring vibrations of oxygens.

Keywords

scheelite, nanoclusters, density functional theory, Raman spectroscopy

About the authors

E. V. Sokolenko

North-Caucasus Federal University, 355017, Stavropol, Russia

Email: sokolenko-ev-svis@rambler.ru
Россия, 355017, Ставрополь, ул. Пушкина, 1

E. S. Buyanova

Yeltsin Federal University, 620002, Yekaterinburg, Russia

Email: sokolenko-ev-svis@rambler.ru
Россия, 620002, Екатеринбург, ул. Мира, 19

Z. A. Mikhailovskaya

Yeltsin Federal University, 620002, Yekaterinburg, Russia; Zavaritskii Institute of Geology and Geochemistry, Ural Branch, Russian Academy of Sciences, 620016, Yekaterinburg, Russia

Email: sokolenko-ev-svis@rambler.ru
Россия, 620002, Екатеринбург, ул. Мира, 19; Россия, 620016, Екатеринбург, ул. Академика Вонсовского, 15

G. V. Slyusarev

North-Caucasus Federal University, 355017, Stavropol, Russia

Author for correspondence.
Email: sokolenko-ev-svis@rambler.ru
Россия, 355017, Ставрополь, ул. Пушкина, 1

References

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