Structural and electronic properties of sodium metasilicate

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

doi:10.1016/0009-2614(93)85736-8

Structural and electronic properties of sodium metasilicate

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

Rutgers University

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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 language	English
Pages (from-to)	401-404
Number of pages	4
Journal	Chemical Physics Letters
Volume	215
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(93)85736-8
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

Liu, F., Garofalini, S., King-Smith, R. D., & Vanderbilt, D. (1993). Structural and electronic properties of sodium metasilicate. Chemical Physics Letters, 215(4), 401-404. https://doi.org/10.1016/0009-2614(93)85736-8

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10.1016/0009-2614(93)85736-8