Electronic properties of compounds of the Li{sub 2}O-B{sub 2}O{sub 3} system

The electronic properties of (Li{sub 2}O){sub x}(B{sub 2}O{sub 3}){sub 1-x} (x=0.0, 0.25, 0.33, 0.5, 0.75, and 1.0) compounds were studied by periodic quantum-chemical calculations at density functional theory level using localized atomic basis functions. A good agreement between calculated and meas...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-09, Vol.72 (12)
Main Authors: Maslyuk, Volodymyr V., Islam, Mazharul M., Bredow, Thomas, Theoretische Chemie, Universitaet Hannover, Am Kleinen Felde 30, 30167 Hannover
Format: Article
Language:English
Subjects:
BORON OXIDES
CHEMICAL BONDS
CONCENTRATION RATIO
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COVALENCE
DENSITY FUNCTIONAL METHOD
DISTRIBUTION
ELECTRON DENSITY
ENERGY GAP
LITHIUM OXIDES
MATERIALS SCIENCE
NUCLEAR PHYSICS AND RADIATION PHYSICS
PERIODICITY
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The electronic properties of (Li{sub 2}O){sub x}(B{sub 2}O{sub 3}){sub 1-x} (x=0.0, 0.25, 0.33, 0.5, 0.75, and 1.0) compounds were studied by periodic quantum-chemical calculations at density functional theory level using localized atomic basis functions. A good agreement between calculated and measured values of the band gap was obtained for Li{sub 2}O. The band gaps were predicted for other compounds of the Li{sub 2}O-B{sub 2}O{sub 3} system where less reliable experimental data are available. The calculated band gap of (Li{sub 2}O){sub x}(B{sub 2}O{sub 3}){sub 1-x} decreases with increasing mole fraction x of Li{sub 2}O. This was interpreted by the decreasing bonding interaction between BO{sub n} groups. By an analysis of the electron density distribution, it was shown that in all systems under consideration the B-O bonds are mainly covalent, and that B-O bonds in BO{sub 3} units are stronger than in BO{sub 4}. The Li-O interaction is predominantly ionic.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.72.125101