Electronic structure of (Na/sub 2/O)/sub x/(SiO/sub 2/)/sub 1-x/ glasses
Journal Article
·
· Appl. Phys. Commun.; (United States)
OSTI ID:6286821
The authors used five periodic models of (Na/sub 2/O)/sub x/(SiO/sub 2/)/sub 1-x/ with x values of 0, .18, .111, .222, and .333 to simulate the sodium silicate glass system. The electronic structure of the models was calculated using the first-principles, orbital-charge self-consistent orthogonalized linear combination of atomic orbitals method. Density of states (DOS), partial DOS, localization index of the one-electron states, and effective atomic charges were calculated for the five models of (Na/sub 2/O)/sub x/(SiO/sub 2/)/sub 1-x/. Systematic correlations between the calculated electronic structure and the local atomic-scale structure of the models (bond lengths, bond angles, and bond types) are presented. States at the valence band edge become much more localized as x increases.
- Research Organization:
- Univ. of Kansas, Kansas City
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 6286821
- Journal Information:
- Appl. Phys. Commun.; (United States), Journal Name: Appl. Phys. Commun.; (United States) Vol. 7:1-2; ISSN APCOD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALI METAL COMPOUNDS
BOND ANGLE
BOND LENGTHS
CHALCOGENIDES
DATA
DIMENSIONS
ELECTRONIC STRUCTURE
INFORMATION
LENGTH
MATHEMATICAL MODELS
MECHANICS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SILICON COMPOUNDS
SILICON OXIDES
SODIUM COMPOUNDS
SODIUM OXIDES
THEORETICAL DATA
VALENCE
400201* -- Chemical & Physicochemical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALI METAL COMPOUNDS
BOND ANGLE
BOND LENGTHS
CHALCOGENIDES
DATA
DIMENSIONS
ELECTRONIC STRUCTURE
INFORMATION
LENGTH
MATHEMATICAL MODELS
MECHANICS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SILICON COMPOUNDS
SILICON OXIDES
SODIUM COMPOUNDS
SODIUM OXIDES
THEORETICAL DATA
VALENCE