https://doi.org/10.1140/epjb/e2005-00155-x
Relaxation of the Mo(112) and W(112) surfaces
Institute of Physics of National Academy of Sciences of Ukraine,
Prospect Nauki 46, Kiev 03028, Ukraine
Corresponding author: a yakov@iop.kiev.ua
Received:
20
October
2004
Revised:
21
January
2005
Published online:
30
May
2005
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.
PACS: 68.35.Bs – Structure of clean surfaces (reconstruction) / 71.15.-m – Methods of electronic structure calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
