Structural and electronic properties of sodium metasilicate

Feng Liu, Steve Garofalini, R. D. King-Smith, David Vanderbilt

Research output: Contribution to journalArticle

13 Citations (Scopus)

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 languageEnglish
Pages (from-to)401-404
Number of pages4
JournalChemical Physics Letters
Volume215
Issue number4
DOIs
Publication statusPublished - Dec 3 1993

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Local density approximation
Electronic density of states
Computational efficiency
Electronic properties
Band structure
Structural properties
sodium
electronics
Experiments
gradients
approximation
sodium metasilicate
energy

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 journalArticle

Liu, Feng ; Garofalini, Steve ; King-Smith, R. D. ; Vanderbilt, David. / Structural and electronic properties of sodium metasilicate. In: Chemical Physics Letters. 1993 ; Vol. 215, No. 4. pp. 401-404.
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