A density functional theory investigation of the electronic structure and spin moments of magnetite
Type
ArticleKAUST Department
KAUST Solar Center (KSC)Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016-01-14Online Publication Date
2016-01-14Print Publication Date
2014-08Permanent link to this record
http://hdl.handle.net/10754/555961
Metadata
Show full item recordAbstract
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.Citation
A density functional theory investigation of the electronic structure and spin moments of magnetite 2014, 15 (4):044202 Science and Technology of Advanced MaterialsPublisher
Informa UK LimitedAdditional Links
http://stacks.iop.org/1468-6996/15/i=4/a=044202?key=crossref.68be83d508e92a2ff43ee25a26a32494ae974a485f413a2113503eed53cd6c53
10.1088/1468-6996/15/4/044202