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.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 107–113, October, 2018.
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Basalaev, Y.M., Boldyreva, E.S. & Duginova, E.B. Electronic and Vibrational Properties of LiBO2 Crystals. Russ Phys J 61, 1868–1875 (2019). https://doi.org/10.1007/s11182-019-01611-4
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DOI: https://doi.org/10.1007/s11182-019-01611-4