An Ab Initio Study of Electronic Structure of Lithium Metaborate

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