%0 Journal Article
%A Friedrich, C.
%A Müller, M.C.T.D.
%A Blügel, S.
%T Band convergence and linearization error correction of all-electron GW  calculations: The extreme case of zinc oxide
%J Physical review / B
%V 83
%N 8
%@ 1098-0121
%C College Park, Md.
%I APS
%M PreJuSER-14287
%P 081101
%D 2011
%Z We acknowledge helpful discussions with Andreas Gierlich and Georg Kresse. This work was supported in part by the Deutsche Forschungsgemeinschaft through the Priority Program 1145.
%X 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..
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000287367200001
%R 10.1103/PhysRevB.83.081101
%U https://juser.fz-juelich.de/record/14287