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arXiv · 1102.3255

Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide

Christoph Friedrich·Mathias C. Müller·Stefan Blügel
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Abstract

Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly from previous studies. They showed that a very large number of empty bands is necessary to converge the gap. We reexamine the GW calculation with the full-potential linearized augmented-plane-wave method and find that even with 3000 bands the band gap is not completely converged. A hyperbolical fit is used to extrapolate to infinite bands. Furthermore, we eliminate the linearization error for high-lying states with local orbitals. In fact, our calculated band gap is considerably larger than in previous studies, but somewhat smaller than that of Shih et al..

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Christoph Friedrich, Mathias C. Müller, Stefan Blügel. 2011-02-16. Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide. https://doi.org/10.1103/physrevb.83.081101

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