Comment on pyramidal structure formation at the interface between III/V   semiconductors and silicon
  GaP/Si(100) is considered as pseudomporphic virtual substrate for III/V-on-Si integration in order to reduce defects related to polar-on-nonpolar heteroepitaxy. The atomic structure of the GaP/Si(100) heterointerface is decisive to yield low defect densities and its dependence on nucleation conditions is still under debate. Recently, Beyer et al. suggested the formation of a 'pyramidal' structure as a general mechanism at polar-on-nonpolar interfaces [A. Beyer et al., Chem. Mat. 28, 3265 (2016)]. However, their DFT studies neglected the dependence of the calculated interfacial energies on appropriate chemical potentials and their findings are contradictory to recent and past experimental data. 
Thomas Hannappel, Oliver Supplie, Sebastian Bruckner, Matthias M. May,   Peter Kleinschmidt, Oleksandr Romanyuk
cond-mat.mtrl-sci