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An Ab Initio Study of Electronic Structure of Lithium Metaborate

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Abstract

The electronic structure of lithium metaborate in monoclinic and tetragonal phases is studied using the density functional theory (DFT) method. The band spectra, total and partial densities of states are calculated for both modifications. Deformation electron density maps in LiBO2 crystals are obtained. Participation of oxygen atoms in chemical bonding due to trigonal BO3 and tetragonal BO4 groups in monoclinic and tetragonal phases, respectively, is studied.

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Authors and Affiliations

  1. Kemerovo State University, Kemerovo, Russia

    Yu. M. Basalaev & E. S. Boldyreva

  2. Kemerovo State Agricultural Institute, Kemerovo, Russia

    E. B. Duginova

Authors
  1. Yu. M. Basalaev
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  2. E. S. Boldyreva
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  3. E. B. Duginova
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Corresponding author

Correspondence to Yu. M. Basalaev.

Additional information

Original Russian Text © 2018 Yu. M. Basalaev, E. S. Boldyreva, E. B. Duginova.

Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 7, pp. 1563–1568, September-October, 2018.

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Basalaev, Y.M., Boldyreva, E.S. & Duginova, E.B. An Ab Initio Study of Electronic Structure of Lithium Metaborate. J Struct Chem 59, 1501–1506 (2018). https://doi.org/10.1134/S0022476618070016

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  • DOI: https://doi.org/10.1134/S0022476618070016

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