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

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