Published in Phys. Stat. Sol. (b) 245, 920 (2008).

Molecular Dynamics and First-Principles Computations of Ga adlayers on GaN(0001)

J. A. Rineheimer (a), M. Widom (a), J. E. Northrup (b), and R. M. Feenstra (a)
(a) Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213
(b) Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA, USA 94304


Structural models for Ga adlayer(s) on GaN(0001) are investigated using both molecular dynamics and first-principles computations. An energetically favourable model is deduced that is consistent with observed low-energy electron diffraction data. The model contains regions of uniaxial contraction of the topmost Ga adlayer on the surface (rather than uniform biaxial con-traction, as in previous models), multiple domains of which form a hexagonal arrangement on the surface.

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