The reconstruction and surface energy of (100) was studied by means of first-principles total energy calculations. The surface energies of Zn-terminated and Se-terminated 1 x 1, 1 x 2, 2 x 1, 2 x 2 surfaces, and Zn-terminated 4 x 2 reconstructed surfaces (consisting of various combinations of dimers and vacancies) were determined as a function of coverage and atomic chemical potential. In the case of the Zn-terminated and Se-terminated surfaces, dimerization lowered the energies by 2.12 and 1.08eV/dimer, respectively. When exchange with bulk Zn or Se reservoirs was considered, a c(2 x 2) Zn-vacancy structure was found to be energetically more favorable than a dimer structure for the Zn-terminated surface. On the other hand, a 2 x 1 dimer structure was the most favorable one for the Se-terminated surface.

C.H.Park, D.J.Chadi: Physical Review B, 1994, 49[23], 16467-73