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Relaxation of the Mo(112) and W(112) surfaces

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Abstract.

Relaxation of the Mo(112) and W(112) surfaces has been simulated within DFT in local density approximation. It has been found that the surface relaxation, which can be described as a 14% contraction of the topmost surface layer with a small (0.1%) shift of surface atomic rows, results in a strong decrease of the surface energy with respect to the bulk truncated crystal surfaces (from 0.2 to 0.17 eV/Å2 for the Mo(112) and from 0.36 to 0.33 eV/Å2 for the W(112)). The surface relaxation is accompanied by the redistribution of the surface density of states, associated with the transformations of surface states.

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  1. Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine

    I. N. Yakovkin

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Yakovkin, I. Relaxation of the Mo(112) and W(112) surfaces. Eur. Phys. J. B 44, 551–555 (2005). https://doi.org/10.1140/epjb/e2005-00155-x

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