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Structural, Electronic and Vibrational Properties of YAl3(BO3)(4) : научное издание

Описание

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.3390/ma13030545

Ключевые слова: YAl3(BO3)(4), huntite-like structure, rare-earth alumoborates, infrared spectra, monoclinic domains, YAl3(BO3)4

Аннотация: The crystal structure of YAl3(BO3)(4) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon bandПоказать полностьюgap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl3(BO3)(4). The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl3(BO3)(4) is an indirect band gap dielectric material.

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Издание

Журнал: MATERIALS

Выпуск журнала: Vol. 13, Is. 3

Номера страниц: 545

Место издания: BASEL

Издатель: MDPI

Персоны

  • Oreshonkov Aleksandr S. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Mol Spect, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Sch Engn & Construct, Krasnoyarsk 660041, Russia)
  • Roginskii Evgenii M. (Ioffe Inst, Lab Spect Solid State, St Petersburg 194021, Russia)
  • Shestakov Nikolai P. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Mol Spect, Krasnoyarsk 660036, Russia)
  • Gudim Irina A. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Radiospect & Spintron, Krasnoyarsk 660036, Russia)
  • Temerov Vladislav L. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Radiospect & Spintron, Krasnoyarsk 660036, Russia)
  • Nemtsev Ivan (Fed Res Ctr KSC SB RAS, Krasnoyarsk 660036, Russia)
  • Molokeev Maxim S. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Sch Engn Phys & Radio Elect, Krasnoyarsk 660041, Russia)
  • Adichtchev Sergey (Russian Acad Sci, Inst Automat & Electrometry, Novosibirsk 630090, Russia)
  • Pugachev Alexey M. (Russian Acad Sci, Inst Automat & Electrometry, Novosibirsk 630090, Russia)
  • Denisenko Yuriy G. (Tyumen State Univ, Dept Inorgan & Phys Chem, Tyumen 625003, Russia; Ind Univ Tyumen, Dept Gen & Special Chem, Tyumen 625000, Russia)

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