Abstract:
Chemical shifts of the Kα1 and Kβ1 lines of X-ray-emission spectra of niobium in oxides (Nb2O5)n, n=1−4, relative to metal Nb have been calculated. Stoichiometric clusters (Nb2O5)n the electronic structure of which was calculated using accurate relativistic pseudopotentials and two-component version of the density functional theory are considered as prototypes for modeling different crystal forms of niobium(V) oxide. The chemical shifts were calculated using the method based on using the property of approximate proportionality of valence spinors in the core region of the heavy atom [11]. Corrections to values of chemical shifts have been determined with allowance for deviations from the abovementioned proportionality. Rapid convergence of results with respect to the size of the niobium oxide cluster has been demonstrated.
Citation:
Yu. V. Lomachuk, Yu. A. Demidov, L. V. Skripnikov, A. V. Zaitsevskii, S. G. Semenov, N. S. Mosyagin, A. V. Titov, “Calculation of chemical shifts of X-ray-emission spectra of niobium in niobium(V) oxides relative to metal”, Optics and Spectroscopy, 124:4 (2018), 455–460; Optics and Spectroscopy, 124:4 (2018), 472–477
\Bibitem{LomDemSkr18}
\by Yu.~V.~Lomachuk, Yu.~A.~Demidov, L.~V.~Skripnikov, A.~V.~Zaitsevskii, S.~G.~Semenov, N.~S.~Mosyagin, A.~V.~Titov
\paper Calculation of chemical shifts of X-ray-emission spectra of niobium in niobium(V) oxides relative to metal
\jour Optics and Spectroscopy
\yr 2018
\vol 124
\issue 4
\pages 455--460
\mathnet{http://mi.mathnet.ru/os1022}
\crossref{https://doi.org/10.21883/OS.2018.04.45743.275-17}
\elib{https://elibrary.ru/item.asp?id=32740143}
\transl
\jour Optics and Spectroscopy
\yr 2018
\vol 124
\issue 4
\pages 472--477
\crossref{https://doi.org/10.1134/S0030400X18040100}
Linking options:
https://www.mathnet.ru/eng/os1022
https://www.mathnet.ru/eng/os/v124/i4/p455
This publication is cited in the following 8 articles:
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YPO4”, Phys. Rev. B, 109:12 (2024)
M.N. Filippov, L.Yu. Mezhevaya, V.B. Baranovskaya, “Sovremennye tendentsii primeneniya i analiticheskogo kontrolya niobiya i tantala. Kratkii obzor”, AnalyticsRussia, 13:5 (2023), 366
Vera M. Shakhova, Daniil A. Maltsev, Yuriy V. Lomachuk, Nikolai S. Mosyagin, Leonid V. Skripnikov, Anatoly V. Titov, “Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF2, YbF3, YbCl2 and YbCl3 crystals”, Phys. Chem. Chem. Phys., 24:32 (2022), 19333
D. A. Maltsev, Yu. V. Lomachuk, V. M. Shakhova, N. S. Mosyagin, L. V. Skripnikov, A. V. Titov, “Compound-tunable embedding potential method and its application to calcium niobate crystal
CaNb2O6
with point defects containing tantalum and uranium”, Phys. Rev. B, 103:20 (2021)
Sergey I. Bokarev, Oliver Kühn, “Theoretical X‐ray spectroscopy of transition metal compounds”, WIREs Comput Mol Sci, 10:1 (2020)
Yuriy V. Lomachuk, Daniil A. Maltsev, Nikolai S. Mosyagin, Leonid V. Skripnikov, Roman V. Bogdanov, Anatoly V. Titov, “Compound-tunable embedding potential: which oxidation state of uranium and thorium as point defects in xenotime is favorable?”, Phys. Chem. Chem. Phys., 22:32 (2020), 17922