TY  - JOUR
AU  - Friedrich, C.
AU  - Müller, M.C.T.D.
AU  - Blügel, S.
TI  - Band convergence and linearization error correction of all-electron GW  calculations: The extreme case of zinc oxide
JO  - Physical review / B
VL  - 83
IS  - 8
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-14287
SP  - 081101
PY  - 2011
N1  - 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.
AB  - 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..
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000287367200001
DO  - DOI:10.1103/PhysRevB.83.081101
UR  - https://juser.fz-juelich.de/record/14287
ER  -