부산대학교 도서관

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.