Structural and electronic properties of
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Feng Liu; S.H. Garofalini; R.D. King-Smith; David Vanderbilt
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Article
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1993
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Elsevier Science
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English
โ 440 KB
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 ultrasofi pseudopotential scheme is adop