Y. Garreau et al., ATOMIC-STRUCTURE AND FAULTED BOUNDARIES IN THE GAAS(001) BETA(2X4) SURFACE AS DERIVED FROM X-RAY-DIFFRACTION AND LINE-SHAPE ANALYSIS, Physical review. B, Condensed matter, 54(24), 1996, pp. 17638-17646
The atomic structure of the 2x4 reconstructed GaAs (001) surface, prep
ared in optimized molecular beam epitaxy growth conditions, has been f
ully determined by in situ grazing incidence x-ray diffraction measure
ments. The structure involves only two dimers in the As top layer, in
agreement with recent scanning tunnel microscopy experiments by Avery
er al. and Hashizume et al. and, in addition, the presence of an As di
mer in the third layer as a consequence of a missing Ga row in the sec
ond layer is clearly established. Full agreement is obtained for the a
tomic displacements down to the fourth atomic layer below the surface
with state-of-the-art first-principles total-energy calculations by Sc
hmidt and Bechstedt. A quantitative line-shape analysis using diffuse
scattering formalism demonstrates the influence on the intensity distr
ibution of the most frequent faults in the reconstruction propagation
and enables to understand the variations observed in the reflection hi
gh-energy electron-diffraction patterns with the surface preparation w
ithout need of a new surface structure.