Ab-Initio Calculation of Migration Energies of Adatoms on the Si (100) Surface

The binding sites for adsorption of a single Si atom on the reconstructed Si (100) surface are identified using first-principles total energy calculations. By mapping out the total energy as a function of the position of the adatom on the surface, we establish several saddle points for migration over the surface. Similar calculations for P and Al adatoms establish the most important chemical trend.