First-principles study of the atomic and electronic structures of Pb on Si(001)

摘要

The atomic and electronic structures of the Si(001)2X2-Pb and Si(001)2X 1-Pb surfaces are investigated using the first-principles total energy calculations. The atomic structures consist of rows of Pb ad-dimers, which are buckled on Si(001)2X2-Pb but symmetric on Si(001)2X 1-Pb, verifying previous experimental results. The calculated electronic densities of states and band structures of the optimized Si(001)2 X 2-Pb and Si(001)2X 1-Pb surfaces coincide qualitatively with the previous experimental observations.