Surface energy and stability of stress-driven discommensurate surface structures

Details Surface energy and stability of stress-driven discommensurate surface structures Surface energy and stability of stress-driven discommensurate surface structures

1995-09-18

arxiv.org/abs/cond-mat/9509107v1

Phys. Rev. B 52, 16373 (1995)

Physics

Condensed Matter

4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through regular mail) to emilio@polar.fmc.uam.es

Scientific paper

10.1103/PhysRevB.52.16373

A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed, commensurate parent of the discommensurate structure sets an upper bound to its surface energy; a lower bound is defined by the surface energy of an ideally commensurate but laterally strained hypothetical surface system. The surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the energies of the discommensurations are determined within $\pm 0.2$ eV.

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