TY - JOUR
T1 - Structural and electronic properties of sodium metasilicate
AU - Liu, Feng
AU - Garofalini, S. H.
AU - King-Smith, R. D.
AU - Vanderbilt, David
N1 - Funding Information:
.This work is partiallys upportedb y DOE-OBES grant No. DE-FGO588ER45368a nd partially by NSF grant No. DMR8907553.T he supportf rom Pittsburghs upercomputincge nteri s acknowledged.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
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.
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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 -