This title appears in the Scientific Report :
2011
Please use the identifier:
http://hdl.handle.net/2128/10946 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.83.081101 in citations.
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
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...
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Personal Name(s): | Friedrich, C. |
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Müller, M.C.T.D. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 83 83 (2011 2011) 8 8, S. 081101 081101 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
081101 |
DOI: |
10.1103/PhysRevB.83.081101 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
B83 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.83.081101 in citations.
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.. |