The GaAs Equilibrium Crystal Shape from First-Principles

Details The GaAs Equilibrium Crystal Shape from First-Principles The GaAs Equilibrium Crystal Shape from First-Principles

1996-07-10

arxiv.org/abs/mtrl-th/9607005v1

Physics

Condensed Matter

Materials Science

13 pages, 11 figures, in uufiles form, to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.54.8844

Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The equilibrium crystal shape (ECS) has been derived from the surface energies for the (110), (100), (111), and (-1-1-1) orientations. Under As-rich conditions all four considered surface orientations exist in thermodynamic equilibrium, in agreement with experimental observations. Moreover, our calculations allow us to decide on previous contradictory theoretical values for the surface energies of the (111) and (-1-1-1) facets.

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