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000014287 1001_ $$0P:(DE-Juel1)VDB418$$aFriedrich, C.$$b0$$uFZJ
000014287 245__ $$aBand convergence and linearization error correction of all-electron GW  calculations: The extreme case of zinc oxide
000014287 260__ $$aCollege Park, Md.$$bAPS$$c2011
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000014287 500__ $$3POF3_Assignment on 2016-02-29
000014287 500__ $$aWe acknowledge helpful discussions with Andreas Gierlich and Georg Kresse. This work was supported in part by the Deutsche Forschungsgemeinschaft through the Priority Program 1145.
000014287 520__ $$aRecently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-self-consistent GW approximation, that agreed surprisingly well with experiment while deviating strongly from previous studies. They showed that a very large number of empty bands is necessary to converge the gap. We reexamine the GW calculation with the full-potential linearized augmented-plane-wave method and find that even with 3000 bands the band gap is not completely converged. A hyperbolical fit is used to extrapolate to infinite bands. Furthermore, we eliminate the linearization error for high-lying states with local orbitals. In fact, our calculated band gap is considerably larger than in previous studies, but somewhat smaller than that of Shih et al..
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000014287 7001_ $$0P:(DE-Juel1)130855$$aMüller, M.C.T.D.$$b1$$uFZJ
000014287 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
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000014287 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.5048
000014287 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.44.943
000014287 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.24.864
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000014287 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.30.561
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