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Hybrid-DFT + V-w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Hungarian Academic Science, Hungary.
Hungarian Academic Science, Hungary; Budapest University of Technology and Econ, Hungary.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 45, article id 454002Article in journal (Refereed) Published
Abstract [en]

Hybrid functionals non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT + V-w method (Ivady et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT + V-w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA + U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2017. Vol. 29, no 45, article id 454002
Keywords [en]
hybrid functional; transition metal oxide; quasi-particle equation; orbital dependent potential correction
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-142418DOI: 10.1088/1361-648X/aa8b93ISI: 000412945900001PubMedID: 28891806OAI: oai:DiVA.org:liu-142418DiVA, id: diva2:1153703
Note

Funding Agencies|Knut and Alice Wallenberg Foundation; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Hungarian Academy of Sciences

Available from: 2017-10-31 Created: 2017-10-31 Last updated: 2017-12-01

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The full text will be freely available from 2018-10-10 18:26
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