AB INITIO CALCULATIONS OF VIBRATIONAL SPECTRA OF Me<sub>2</sub>B<sub>4</sub>O<sub>7</sub> CRYSTALS (Me=Li, Na, K)

Authors

  • І. В. Чобаль Uzhhorod National University, Ukraine
  • І. М. Різак Uzhhorod National University, Ukraine
  • В. М. Різак Uzhhorod National University, Ukraine

DOI:

https://doi.org/10.24144/2415-8038.2013.33.58-62

Keywords:

Li2B4O7, The infrared absorption and Raman scattering spectra, Isovalent substitution, Ab initio

Abstract

The results of first-principles calculations of the infrared absorption spectra and Raman scattering by crystals of lithium tetraborate and its isostructural analogues are presented. the analysis of calculation results show that in conditions of structural geometry optimization the investigated Me6B4O9 (Me = Li, Na, K) clusters are stable and calculated frequencies and intensities of vibrational spectral lines are in good agreements with available experimental data. The influence of isovalent substitution in Li2B4O7 crystals on the dynamical properties has been analyzed

References

Bhalla A.S. Pyroelectric and Piezoelectric Properties of Lithium Tetraborate Single Crystal / A.S. Bhalla, L.E. Cross, R.W. Whatmore // Jap. J. Appl. Phys. Suppl. – 1985. - Vol. 24. – P. 727 – 729.

Otsuka K. Design and avaluation of Li2B4O7 surface acoustic wave filter / K. Otsuka, M. Funami, M. Ito, H. Katsuda// Jpn. J. Appl. Phys. - Pt. 1. – 1995. - Vol. 34, № 5B. - P. 2646-2649.

Сысоев А.М. Пьезоэлектрические свойства ситалла на основе тетрабората лития / А.М. Сысоев, С.А. Паршиков, А.И. Зайцев, А.В. Замков // Неорганические материалы. – 1995. – Т. 31. – №5. – С. 707 – 708.

Komatsu R. Growth and ultraviolet application of Li2B4O7 crystals: Generation of the fourth and fifth harmonics of Nd:Y3Al5O12 lasers / R. Komatsu, T. Sugawara, K. Sassa [et al.] // Appl. Phys. Lett. – 1997. – Vol. 70. - P. 3492 – 3499.

Антоняк О.Т. Люминесценция кристал-лов Li2B4O7/ О.Т. Антоняк, Я.В. Бурак, И.Т. Лысейко [и др.] // Оптика и спектроскопия. – 1986. – Т. 61. – В.3. – С. 550-553.

Куріло I.В. Фізико-механічні властивості монокристалів Li2B4O7 / І.В. Куріло, Я.В. Бурак // УФЖ. –1995. -

Стаття надійшла до редакції 25.04.13

T. 40. – №10. – C. 1112-1114.

Горелик В.С. Комбинационное и гиперэлеевское рассеяние света в кристаллах тетрабората лития / В.С. Горелик, А.В. Вдовин, В.Н. Моисеенко. – М.: ФИАН, 2003. – 99 с. – (Препринт / РАН, Физический институт им. П.Н. Лебедева, 2003 – 14).

Чобаль І.В. Електронна і просторова структура кристалів Li(Na)2B4O7 / І.В. Чобаль, І.М. Різак, В.М. Різак // Науковий вісник Ужгородського ун-ту. Серія Фізика. – 2011. – № 29. – С. 54–59.

Hartree D.R. The Calculation of Atomic Structures / D.R. Hartree // N. Y.-London: John Wiley, 1957. – 305 p.

Schmidt M.W. General atomic and molecular electronic structure system / M.W. Schmidt, K.K. Baldridge, J.A. Boatz [et al.] // J. Comput. Chem. – 1993. – Vol. 14. – P. 1347 - 1363.

http://www.chemcraftprog.com.

Зарецкий В.В. Новый несоизмеримый кристалл Li2B4O7 / В.В. Зарецкий, Я.В. Бурак // ФТТ. – 1989. – Т. 31. – № 6. – С. 80-84.

Zhigadlo N.D. An infrared spectroscopic study of Li2B4O7 / N.D. Zhigadlo, M.Zhang, E.K.H. Salje // J. Phys.: Condens. Matter. – 2001. – Vol. 13. – P. 6551–6561.

Downloads

Published

2013-07-04

Issue

Vol. 33 (2013)

Section

Статті

License

Copyright (c) 2013 Scientific Herald of Uzhhorod University.Series Physics

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Authors who publish with this journal agree to the following terms:
    1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
    2. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
    3. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).