Structure of GaAs(0 0 1)-c(4 x 4): Comparison of X-ray diffraction and 
first-principles calculation

Takahasi, M.; Kratzer, Peter; Penev, Evgeni; Mizuki, J.

doi:10.1016/j.susc.2006.01.127

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Structure of GaAs(0 0 1)-c(4 x 4): Comparison of X-ray diffraction and first-principles calculation

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Kratzer, Peter
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Takahasi, M., Kratzer, P., Penev, E., & Mizuki, J. (2006). Structure of GaAs(0 0 1)-c(4 x 4): Comparison of X-ray diffraction and first-principles calculation. Surface science, 600(18), 4099-4102. doi:10.1016/j.susc.2006.01.127.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-0497-4

Abstract

The surface structure of GaAs(0 0 1)-c(4 x 4) was investigated by synchrotron surface X-ray diffraction which is sensitive to both inplane and out-of-plane structures. The atomic coordinates and Debye–Waller factors for up to the sixth layer from the surface are given. The resultant atomic coordinates were compared with those given by a first-principles calculation. Among a variety of heterodimer models that were examined by theoretical calculation, our data fit best a three-heterodimer model where three Ga–As heterodimers are present in one unit cell. The preference for the formation of heterodimers is discussed in relationship to the transition process from the 2 x 4 to the c(4 x 4) structures.