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Journal of Structural Chemistry

, Volume 59, Issue 7, pp 1501–1506 | Cite as

An Ab Initio Study of Electronic Structure of Lithium Metaborate

  • Yu. M. Basalaev
  • E. S. Boldyreva
  • E. B. Duginova
Article
  • 14 Downloads

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.

Keywords

lithium metaborate LiBO2 electronic structure chemical bonding 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

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

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