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| 001 | 14287 | ||
| 005 | 20230426083023.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.83.081101 |2 DOI |
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| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |0 P:(DE-Juel1)VDB418 |a Friedrich, C. |b 0 |u FZJ |
| 245 | _ | _ | |a Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2011 |
| 300 | _ | _ | |a 081101 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
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| 440 | _ | 0 | |0 4919 |a Physical Review B |v B83 |x 1098-0121 |y 8 |
| 500 | _ | _ | |3 POF3_Assignment on 2016-02-29 |
| 500 | _ | _ | |a 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. |
| 520 | _ | _ | |a 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.. |
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| 700 | 1 | _ | |0 P:(DE-Juel1)130855 |a Müller, M.C.T.D. |b 1 |u FZJ |
| 700 | 1 | _ | |0 P:(DE-Juel1)130548 |a Blügel, S. |b 2 |u FZJ |
| 773 | 1 | 8 | |a 10.1103/physrevb.83.081101 |b American Physical Society (APS) |d 2011-02-15 |n 8 |p 081101 |3 journal-article |2 Crossref |t Physical Review B |v 83 |y 2011 |x 1098-0121 |
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| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.83.081101 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/14287/files/PhysRevB.83.081101.pdf |y OpenAccess |
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