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

Research output: Contribution to journal › Article › peer-review

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

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics

Access to Document

10.1016/0009-2614(93)85736-8

Fingerprint Dive into the research topics of 'Structural and electronic properties of sodium metasilicate'. Together they form a unique fingerprint.

Cite this

@article{f4ec0e3838c9460493f657ee7261273a,

title = "Structural and electronic properties of sodium metasilicate",

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.",

author = "Feng Liu and Steve Garofalini and King-Smith, {R. D.} and David Vanderbilt",

year = "1993",

month = dec,

day = "3",

doi = "10.1016/0009-2614(93)85736-8",

language = "English",

volume = "215",

pages = "401--404",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4",

}

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 -