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Proceedings Paper

Internally consistent predictions of surface structural relaxations
Author(s): Eric J. Walter; Steven P. Lewis; Andrew M. Rappe
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Paper Abstract

Using density functional theory, we have performed structural relaxations of Rh(111) and Cu(100). To obtain accurate results, these calculations must be converged with respect to all computational approximations. In particular, it is vital to treat Brillouin zone integration with care, taking into account the effect of finite k-point sampling on surface and bulk structural properties. A new method is described and demonstrated for minimizing the error of finite k-point sampling in predicting surface relaxations accurately.

Paper Details

Date Published: 30 April 1998
PDF: 5 pages
Proc. SPIE 3272, Laser Techniques for Surface Science III, (30 April 1998); doi: 10.1117/12.307127
Show Author Affiliations
Eric J. Walter, Univ. of Pennsylvania (United States)
Steven P. Lewis, Univ. of Pennsylvania (United States)
Andrew M. Rappe, Univ. of Pennsylvania (United States)

Published in SPIE Proceedings Vol. 3272:
Laser Techniques for Surface Science III
Hai-Lung Dai; Hans-Joachim Freund, Editor(s)

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