STRUCTURAL AND ELECTRONIC-PROPERTIES OF SODIUM METASILICATE

The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expres sed in the local-density approximation is minimized using a preconditi oned conjugate gradient algorithm. The Vanderbilt ultrasoft pseudopote ntial scheme is adopted to improve the computational efficiency. All t he structural parameters obtained agree very well with experimental re sults. Also, the band structure and electron density of states are cal culated and compared with experiments and other theoretical studies.