Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional

Vojtěch Vlček, Gerd Steinle-Neumann, Linn Leppert, Rickard Armiento, Stephan Kümmel

Research output: Contribution to journalArticleAcademicpeer-review

18 Citations (Scopus)
3 Downloads (Pure)

Abstract

A recently published generalized gradient approximation functional within density functional theory (DFT) has shown, in a few paradigm tests, an improved KS orbital description over standard (semi)local approximations. The characteristic feature of this functional is an enhancement factor that diverges like sln(s) for large reduced density gradients s which leads to unusual properties. We explore the improved orbital description of this functional more thoroughly by computing the electronic band structure, band gaps, and the optical dielectric constants in semiconductors, Mott insulators, and ionic crystals. Compared to standard semilocal functionals, we observe improvement in both the band gaps and the optical dielectric constants. In particular, the results are similar to those obtained with orbital functionals or by perturbation theory methods in that it opens band gaps in systems described as metallic by standard (semi)local density functionals, e.g., Ge, α-Sn, and CdO.

Original languageEnglish
Article number035107
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume91
Issue number3
DOIs
Publication statusPublished - 6 Jan 2015
Externally publishedYes

Fingerprint

Dive into the research topics of 'Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional'. Together they form a unique fingerprint.

Cite this