30 April 1998 Internally consistent predictions of surface structural relaxations
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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.
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Eric J. Walter, Eric J. Walter, Steven P. Lewis, Steven P. Lewis, Andrew M. Rappe, Andrew M. Rappe, } "Internally consistent predictions of surface structural relaxations", Proc. SPIE 3272, Laser Techniques for Surface Science III, (30 April 1998); doi: 10.1117/12.307127; https://doi.org/10.1117/12.307127
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