An Ab Initio Study of Electronic Structure of Lithium Metaborate

Resumo

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.