A density functional theory investigation of the electronic structure and spin moments of magnetite

Handle URI:
http://hdl.handle.net/10754/555961
Title:
A density functional theory investigation of the electronic structure and spin moments of magnetite
Authors:
Noh, Junghyun; Osman, Osman I; Aziz, Saadullah G; Winget, Paul; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
A density functional theory investigation of the electronic structure and spin moments of magnetite 2014, 15 (4):044202 Science and Technology of Advanced Materials
Publisher:
Informa UK Limited
Journal:
Science and Technology of Advanced Materials
Issue Date:
1-Aug-2014
DOI:
10.1088/1468-6996/15/4/044202
Type:
Article
ISSN:
1468-6996; 1878-5514
Additional Links:
http://stacks.iop.org/1468-6996/15/i=4/a=044202?key=crossref.68be83d508e92a2ff43ee25a26a32494
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorNoh, Junghyunen
dc.contributor.authorOsman, Osman Ien
dc.contributor.authorAziz, Saadullah Gen
dc.contributor.authorWinget, Paulen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-05-28T07:55:48Zen
dc.date.available2015-05-28T07:55:48Zen
dc.date.issued2014-08-01en
dc.identifier.citationA density functional theory investigation of the electronic structure and spin moments of magnetite 2014, 15 (4):044202 Science and Technology of Advanced Materialsen
dc.identifier.issn1468-6996en
dc.identifier.issn1878-5514en
dc.identifier.doi10.1088/1468-6996/15/4/044202en
dc.identifier.urihttp://hdl.handle.net/10754/555961en
dc.description.abstractWe present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.en
dc.publisherInforma UK Limiteden
dc.relation.urlhttp://stacks.iop.org/1468-6996/15/i=4/a=044202?key=crossref.68be83d508e92a2ff43ee25a26a32494en
dc.rightsContent from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. http://creativecommons.org/licenses/by/3.0en
dc.titleA density functional theory investigation of the electronic structure and spin moments of magnetiteen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScience and Technology of Advanced Materialsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USAen
dc.contributor.institutionSchool of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, USAen
dc.contributor.institutionDepartment of Chemistry, Faculty of Science, King Abdulaziz University, PO Box 80203, Jeddah 21589, Kingdom of Saudi Arabiaen
kaust.authorBredas, Jean-Lucen
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