Effects of plasmon pole models on the G 0 W 0 electronic structure of various oxides

A. Miglio (), D. Waroquiers, G. Antonius, M. Giantomassi, M. Stankovski, M. Côté, X. Gonze and G. Rignanese

The European Physical Journal B: Condensed Matter and Complex Systems, 2012, vol. 85, issue 9, 1-8

Abstract: The electronic properties of three different oxides (ZnO, SnO 2 and SiO 2 ) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Keywords: Topical issue: Challenges and solutions in GW calculations for complex systems. Guest editors: Feliciano Giustino; Paolo Umari and Angel Rubio (search for similar items in EconPapers)
Date: 2012
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
http://hdl.handle.net/10.1140/epjb/e2012-30121-4 (text/html)
Access to full text is restricted to subscribers.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:85:y:2012:i:9:p:1-8:10.1140/epjb/e2012-30121-4

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2012-30121-4

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().