This title appears in the Scientific Report : 2011 

Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
Friedrich, C.
Müller, M.C.T.D. / Blügel, S.
Quanten-Theorie der Materialien; IAS-1
Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 83 (2011) S. 081101
College Park, Md. APS 2011
Journal Article
Grundlagen für zukünftige Informationstechnologien
Physical Review B B83
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Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-self-consistent 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..