There was great interest in altering the electronic and consequent optical properties of wide-band-gap semiconductors through the use of selected additives (dopants). These effects depend on the way in which the impurity enters the lattice structure, and the resulting possible lattice relaxation effects and their repercussions. There were several calculations for the point defects in ZnSe based on pseudopotential approaches, with some differences in results among these; and, in the case of N substitution for the selenium, there was a difference with experiment as to the expected size of relaxation effects around the defect. Thus it was useful to have calculations by a quite different technique. For that reason, as benchmark calculations, lattice relaxation around Zn and Se vacancies, and around N-for-Se substitution sites in ZnSe [VSe, (VSe)2+, VZn, (VZn)2–, NSe, and (NSe)–], were studied by using a full-potential, linear combination of muffin-tin orbitals total energy calculation including an atomic force routine. Results were obtained for the lattice response of ZnSe in various configurations, and these were compared with

pseudopotential results and with experiment. For the case of N substitution for Se, an independent experimental verification was also presented for previously reported results on the unusually large lattice relaxation surrounding this defect.

Predicted Lattice Relaxation around Point Defects in Zinc Selenide. L.Muratov, S.Little, Y.Yang, B.R.Cooper, T.H.Myers, J.M.Wills: Physical Review B, 2001, 64[3], 035206 (9pp)