Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method

Abstract

Electron-phonon physics has become an integral part of today's materials science world. In this work, the authors present $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ results for the zero-point renormalization of the band gap of various semiconductors and insulators. They use a new implementation of the VASP code that utilizes the sophisticated projector augmented wave method to calculate the electron-phonon perturbation. Two complementary ways of treating the all-electron information are discussed in this context.

Topics & Concepts