Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors

Abstract

We report the construction of pseudopotentials that incorporate self-interaction corrections and electronic relaxation in an approximate but very efficient, physically well-founded, and mathematically well-defined way. These potentials are particularly useful for II-VI compounds which are distinguished by their highly localized and strongly bound cationic semicore d electrons. Self-interaction corrections to the local-density approximation (LDA) of density-functional theory are accounted for in the solids to a significant degree by constructing appropriate self-interaction-corrected (SIC) pseudopotentials that take atomic SIC contributions into account. In this way translational symmetry of the Hamiltonian is preserved. Without increasing the complexity of the numerical calculations we approximately account, in addition, for electronic relaxation in the solids by incorporating into our pseudopotentials relevant relaxation in the involved atoms. By this construction we arrive at very useful self-interaction and relaxation-corrected pseudopotentials and effective one-particle Hamiltonians which constitute the basis for ab initio LDA calculations yielding significant improvements in electronic properties of II-VI compound semiconductors and their surfaces. The procedure is computationally not more involved than any standard LDA calculation and, nevertheless, overcomes to a large extent the well-known shortcomings of ‘‘state of the art’’ LDA calculations employing standard pseudopotentials. Our results for electronic and structural properties of II-VI compounds agree with a whole body of experimental data. © 1996 The American Physical Society.