✦ LIBER ✦

Structural and electronic properties of sodium metasilicate

✍ Scribed by Feng Liu; S.H. Garofalini; R.D. King-Smith; David Vanderbilt

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 440 KB
Volume: 215
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85736-8

No coin nor oath required. For personal study only.

✦ Synopsis

The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expressed in the local-density approximation is minimized using a preconditioned conjugate gradient algorithm. The Vanderbilt ultrasofi pseudopotential scheme is adopted to improve the computational efftciency. All the structural parameters obtamed agree very well with experimental results. Also, the band structure and electron density of states are calculated and compared with experiments and other theoretical studies.

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