David B. Mitzi
Journal of Materials Chemistry
We apply a mixed-basis formulation of pseudopotential total-energy electronic structure calculations in the context of iterative diagonalization techniques. The formulation combines a small set of auxiliary functions to describe the localized part of the wave function with a plane-wave basis set. The method is tested on low-symmetry configurations of interstitial oxygen in silicon. This method provides accuracy comparable to plane-wave basis-set calculations and requires less computational effort. Therefore, it appears to be a promising tool for the description of the electronic structure of systems with localized valence electrons. © 1992 The American Physical Society.
David B. Mitzi
Journal of Materials Chemistry
T.N. Morgan
Semiconductor Science and Technology
Frank Stem
C R C Critical Reviews in Solid State Sciences
R. Ghez, M.B. Small
JES