2011/02/15 by Christoph Friedrich, Mathias C. Müller, Mathias C. T. D. Müller +1 · 3 citations
Engineering · Materials Science · Physics and Astronomy · #Computer science #Convergence (economics) #GaN-based semiconductor devices and materials #Linearization #Physics #Quantum mechanics #Semiconductor materials and devices #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.83.081101
published as Phys. Rev. B 83, 081101(R) (2011) · 4 pages, 2 figures
openalex publication_date 2011/02/15 · arxiv created 2011/02/16 · arxiv updated 2011/02/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.