Journal Article

PreJuSER-14287

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide

Friedrich, C.FZJ* ; Müller, M. C. T. D.FZJ* ; Blügel, S.FZJ*

2011
APS College Park, Md.

This record in other databases:  

Please use a persistent id in citations: http://hdl.handle.net/2128/10946  doi:10.1103/PhysRevB.83.081101

Abstract: 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..

Keyword(s): J

Note: 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.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

---

Database coverage:
;

---