An  Ab Initio  Study of Electronic Structure of Lithium Metaborate

Yu. M. Basalaev; E. S. Boldyreva; E. B. Duginova

doi:10.1134/S0022476618070016

An Ab Initio Study of Electronic Structure of Lithium Metaborate

Authors: Basalaev Y.M.¹, Boldyreva E.S.¹, Duginova E.B.²
Affiliations:
1. Kemerovo State University
2. Kemerovo State Agricultural Institute
Issue: Vol 59, No 7 (2018)
Pages: 1501-1506
Section: Article
URL: https://journals.rcsi.science/0022-4766/article/view/161758
DOI: https://doi.org/10.1134/S0022476618070016
ID: 161758

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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.