Structure of GaAs(001)-c(44); Comparison of X-ray diffraction and first-principles calculation

Takahashi, Masamitsu; Kratzer, P.*; Penev, E.*; Mizuki, Junichiro

The GaAs(001)-c(44) has been studied by synchrotron surface X-ray diffraction. The atomic coordinates and Debye-Waller factors were determined up to the sixth layer from the surface. The results support the formation of the Ga-As heterodimers. The resultant atomic coordinates were compared with those given by a first-principle calculation. In spite of the theoretical prediction of the stability of the single-heterodimer structure, our data fit best a three-heterodimer model where three heterodimers are present in one unit cell. The preference of the formation of the three heterodimers will be discussed in the relationship with the transition process from the 24 to the c(44) structures.