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

Murray, R A; Ching, W Y

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), Vol. 7:1-2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
SILICON OXIDES
ELECTRONIC STRUCTURE
SODIUM OXIDES
BOND ANGLE
BOND LENGTHS
MATHEMATICAL MODELS
QUANTUM MECHANICS
THEORETICAL DATA
VALENCE
ALKALI METAL COMPOUNDS
CHALCOGENIDES
DATA
DIMENSIONS
INFORMATION
LENGTH
MECHANICS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
SILICON COMPOUNDS
SODIUM COMPOUNDS
400201* - Chemical & Physicochemical Properties
656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)