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dc.contributor.authorYang, Hua
dc.contributor.authorMi, Wenbo
dc.contributor.authorBai, Haili
dc.contributor.authorCheng, Yingchun
dc.date.accessioned2015-08-03T09:42:59Z
dc.date.available2015-08-03T09:42:59Z
dc.date.issued2012
dc.identifier.issn20462069
dc.identifier.doi10.1039/c2ra21349d
dc.identifier.urihttp://hdl.handle.net/10754/562020
dc.description.abstractElectronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.
dc.description.sponsorshipThis work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleElectronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalRSC Advances
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, China
kaust.personCheng, Yingchun


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