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Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
University of Bayreuth, Germany.
University of Bayreuth, Germany.
University of Bayreuth, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5571-0814
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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
Abstract [en]

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.
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-114585DOI: 10.1103/PhysRevB.91.035107ISI: 000348703700002OAI: diva2:791447

Funding Agencies|Deutsche Forschungsgemeinschaft (DFG) [STE1105/8-1, SFB840, B1]; Swedish Research Council [621-2011-4249]; VR

Available from: 2015-02-27 Created: 2015-02-26 Last updated: 2015-03-03

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Armiento, Rickard
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