An Ab Initio Study of Electronic Structure of Lithium Metaborate

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 LiBO 2 crystals are obta...

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Veröffentlicht in:	Journal of structural chemistry 2018-12, Vol.59 (7), p.1501-1506
Hauptverfasser:	Basalaev, Yu. M., Boldyreva, E. S., Duginova, E. B.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic Atomic/Molecular Structure and Spectra Chemical bonds Chemistry Chemistry and Materials Science Deformation Density functional theory Electron density Electronic structure Electrons Inorganic Chemistry Lithium Molecular Optical and Plasma Physics Organic chemistry Oxygen atoms Physical Chemistry Solid State Physics
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Beschreibung
Zusammenfassung:	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 LiBO 2 crystals are obtained. Participation of oxygen atoms in chemical bonding due to trigonal BO 3 and tetragonal BO 4 groups in monoclinic and tetragonal phases, respectively, is studied.
ISSN:	0022-4766 1573-8779
DOI:	10.1134/S0022476618070016