Multilayer relaxations and stresses on Mg surfaces
- Department of Physics, Cardwell Hall, Kansas State University, Manhattan, Kansas 66506 (United States)
Using an ab initio approach based on density-functional theory in the local density approximation, nonlocal pseudopotentials and a plane-wave expansion basis set, we show that trends in the relaxation patterns of the low-Miller index surfaces of Mg can be traced to the nature of the Friedel oscillations in the surface charge densities. The oscillatory relaxation patterns that originate with contraction in the top interlayer spacing for Mg(101(bar sign)0) (14.9%) and Mg(112(bar sign)0) (5.0%) and expansion for Mg(0001) (1.8%) are explained in a single consistent picture. We also find surface stress to be remarkably large along specific directions for Mg(101(bar sign)0) and Mg(112(bar sign)0). (c) 1999 The American Physical Society.
- OSTI ID:
- 20217816
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 60, Issue 23; Other Information: PBD: 15 Dec 1999; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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