Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 3, 035107- p.Article in journal (Refereed) Published
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 s ln(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, alpha-Sn, and CdO.
Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 91, no 3, 035107- p.
IdentifiersURN: urn:nbn:se:liu:diva-114585DOI: 10.1103/PhysRevB.91.035107ISI: 000348703700002OAI: oai:DiVA.org:liu-114585DiVA: diva2:791447
Funding Agencies|Deutsche Forschungsgemeinschaft (DFG) [STE1105/8-1, SFB840, B1]; Swedish Research Council [621-2011-4249]; VR2015-02-272015-02-262015-03-03