Importance of the Hubbard correction on the thermal conductivity calculation of strongly correlated materials: a case study of ZnO

dc.contributor.authorConsiglio, Anthonyen
dc.contributor.authorTian, Zhitingen
dc.contributor.departmentMechanical Engineeringen
dc.date.accessioned2019-01-18T15:45:12Zen
dc.date.available2019-01-18T15:45:12Zen
dc.date.issued2016-11-10en
dc.description.abstractThe wide bandgap semiconductor, ZnO, has gained interest recently as a promising option for use in power electronics such as thermoelectric and piezoelectric generators, as well as optoelectronic devices. Though much work has been done to improve its electronic properties, relatively little is known of its thermal transport properties with large variations in measured thermal conductivity. In this study, we examine the effects of a Hubbard corrected energy functional on the lattice thermal conductivity of wurtzite ZnO calculated using density functional theory and an iterative solution to the Boltzmann transport equation. Showing good agreement with existing experimental measurements, and with a detailed analysis of the mode-dependence and phonon properties, the results from this study highlight the importance of the Hubbard correction in calculations of thermal transport properties of materials with strongly correlated electron systems.en
dc.description.notesThis work is supported by the startup fund from Virginia Polytechnic Institute and State University. The computational resources and support used were provided by the Advanced Research Computing at Virginia Tech and the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. The authors would also like to thank Dr. Arrigo Calzolari, Dr. Wu Li and Dr. Jesus Carrete for their much appreciated guidance.en
dc.description.sponsorshipVirginia Polytechnic Institute; State University; National Science Foundation [ACI-1053575]en
dc.format.extent7en
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1038/srep36875en
dc.identifier.issn2045-2322en
dc.identifier.other36875en
dc.identifier.pmid27830737en
dc.identifier.urihttp://hdl.handle.net/10919/86756en
dc.identifier.volume6en
dc.language.isoen_USen
dc.publisherSpringer Natureen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectzinc-oxideen
dc.subjectbulk znoen
dc.subjectpseudopotentialsen
dc.subjectsemiconductorsen
dc.subjectprinciplesen
dc.subjectphononsen
dc.subjectgreenen
dc.subjectstateen
dc.titleImportance of the Hubbard correction on the thermal conductivity calculation of strongly correlated materials: a case study of ZnOen
dc.title.serialScientific Reportsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
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