Internally consistent predictions of surface structural relaxations

Eric J. Walter; Steven P. Lewis; Andrew M. Rappe

doi:10.1117/12.307127

30 April 1998 Internally consistent predictions of surface structural relaxations

Eric J. Walter, Steven P. Lewis, Andrew M. Rappe

Proceedings Volume 3272, Laser Techniques for Surface Science III; (1998) https://doi.org/10.1117/12.307127
Event: Optoelectronics and High-Power Lasers and Applications, 1998, San Jose, CA, United States

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.

Citation Download Citation

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

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