Abstract
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 ultrasoft pseudopotenial scheme is adopted to improve the computational efficiency. All the structural parameters obtained 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.
| Original language | English |
|---|---|
| Pages (from-to) | 401-404 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 215 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Dec 3 1993 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Structural and electronic properties of sodium metasilicate. / Liu, Feng; Garofalini, Steve; King-Smith, R. D.; Vanderbilt, David.
In: Chemical Physics Letters, Vol. 215, No. 4, 03.12.1993, p. 401-404.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural and electronic properties of sodium metasilicate
AU - Liu, Feng
AU - Garofalini, Steve
AU - King-Smith, R. D.
AU - Vanderbilt, David
PY - 1993/12/3
Y1 - 1993/12/3
N2 - 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 ultrasoft pseudopotenial scheme is adopted to improve the computational efficiency. All the structural parameters obtained 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.
AB - 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 ultrasoft pseudopotenial scheme is adopted to improve the computational efficiency. All the structural parameters obtained 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.
UR - http://www.scopus.com/inward/record.url?scp=0000827136&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000827136&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)85736-8
DO - 10.1016/0009-2614(93)85736-8
M3 - Article
AN - SCOPUS:0000827136
VL - 215
SP - 401
EP - 404
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4
ER -