Electronic structure of beta-RbSm(MoO4)(2) and chemical bonding in molybdates

Описание

Тип публикации: статья из журнала

Год издания: 2015

Идентификатор DOI: 10.1039/c4dt03203a

Ключевые слова: Binding energy, Calculations, Chemical bonds, Crystal structure, Electronic structure, Luminescence, Molybdenum compounds, Refractive index, Valence bands, Chemical bondings, First-principles calculation, Luminescence spectrum, Refractive index dispersion, Solid-state synthesis, Temperature range, Theoretical calculations, Valence-band maximums, X ray photoelectron spectroscopy

Аннотация: Microcrystals of orthorhombic rubidium samarium molybdate, beta-RbSm(MoO4)(2), have been fabricated by solid state synthesis at T = 450 degrees C, 70 h, and at T = 600 degrees C, 150 h. The crystal structure has been refined by the Rietveld method in space group Pbcn with cell parameters a = 5.0984(2), b = 18.9742(6) and c = 8.0449Показать полностью(3) angstrom (R-B = 1.72%). Thermal properties of beta-RbSm(MoO4)(2) were traced by DSC over the temperature range of T = 20-965 degrees C, and the earlier reported beta alpha phase transition at T similar to 860-910 degrees C was not verified. The electronic structure of beta-RbSm(MoO4) 2 was studied by employing theoretical calculations and X-ray photoelectron spectroscopy. It has been established that the O 2p-like states contribute mainly to the upper part of the valence band and occupy the valence band maximum, whereas the Mo 4d-like states contribute mainly to the lower part of the valence band. Chemical bonding effects have been analysed from the element core level binding energy data. In addition, it was found that the luminescence spectrum of beta-RbSm(MoO4)(2) is rather peculiar among the Sm3+ containing materials. The optical refractive index dispersion in beta-RbSm(MoO4)(2) was also predicted by the first-principles calculations.

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Издание

Журнал: DALTON TRANSACTIONS

Выпуск журнала: Vol. 44, Is. 4

Номера страниц: 1805-1815

ISSN журнала: 14779226

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Atuchin V.V. (Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University)
  • Krylov A.S. (Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, RAS)
  • Lin Z. (Technical Institute of Physics and Chemistry, Chinese Academy of Sciences)
  • Aleksandrovsky A.S. (Siberian Federal University)
  • Chimitova O.D. (Laboratory of Oxide Systems, Baikal Institute of Nature Management, RAS)
  • Bazarov B.G. (Laboratory of Oxide Systems, Baikal Institute of Nature Management, RAS)
  • Bazarova J.G. (Laboratory of Oxide Systems, Baikal Institute of Nature Management, RAS)
  • Diao C.P. (General Research Institute for Nonferrous Metals)
  • Gavrilova T.A. (Laboratory of Nanodiagnostics and Nanolithography, Institute of Semiconductor Physics, RAS)
  • Kesler V.G. (Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, RAS)
  • Molokeev M.S. (Laboratory of Crystal Physics, Kirensky Institute of Physics, RAS)

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