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Electronic and Vibrational Properties of LiBO2 Crystals

  • Yu. M. BasalaevEmail author
  • E. S. Boldyreva
  • E. B. Duginova
CONDENSED-STATE PHYSICS

On the basis of the density functional theory using the CRYSTAL code, electronic and vibrational properties of lithium metaborate in the monoclinic and tetragonal phases are studied. The band spectra, elastic moduli, long-wave vibrational frequencies at the point Г, dynamic charges, and acoustic velocities are calculated for both phases. The influence of structural features and short-range order in trigonal BO3- and tetragonal BO4- groups on the significant difference in physical properties in the low-temperature and high-temperature phases of LiBO2 crystal is established.

Keywords

lithium metaborate LiBO2 vibrational modes elastic properties 

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Yu. M. Basalaev
    • 1
    • 2
    Email author
  • E. S. Boldyreva
    • 1
  • E. B. Duginova
    • 2
  1. 1.Kemerovo State UniversityKemerovoRussia
  2. 2.Kemerovo State Agricultural InstituteKemerovoRussia

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