Optical properties of semiconductors using projector-augmented waves - art. no. 125108

The frozen-core projector-augmented wave (PAW) method is applied to constru ct all-electron valence wave Functions from non-norm-conserving pseudo wave functions and atomic functions. The use of all-electron wave functions pos sesses the advantage that no nonlocal contributions to the optical transiti on operator have to be taken into account. Ln addition, the more accurate d escription of the wave functions in the core region improves the quality of the calculated spectra compared to those obtained from a pseudopotential a pproach. We demonstrate the accuracy of the PAW approach by comparing optic al spectra of several semiconductors with those obtained employing a full a ll-electron method or norm-conserving pseudopotentials.