Structural and electronic properties of sodium metasilicate

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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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
Issue number4
Publication statusPublished - Dec 3 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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