Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

Handle URI:
http://hdl.handle.net/10754/562020
Title:
Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations
Authors:
Yang, Hua; Mi, Wenbo; Bai, Haili; Cheng, Yingchun
Abstract:
Electronic 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Royal Society of Chemistry
Journal:
RSC Advances
Issue Date:
2012
DOI:
10.1039/c2ra21349d
Type:
Article
ISSN:
20462069
Sponsors:
This work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorYang, Huaen
dc.contributor.authorMi, Wenboen
dc.contributor.authorBai, Hailien
dc.contributor.authorCheng, Yingchunen
dc.date.accessioned2015-08-03T09:42:59Zen
dc.date.available2015-08-03T09:42:59Zen
dc.date.issued2012en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c2ra21349den
dc.identifier.urihttp://hdl.handle.net/10754/562020en
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.en
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).en
dc.publisherRoyal Society of Chemistryen
dc.titleElectronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalRSC Advancesen
dc.contributor.institutionTianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072, Chinaen
kaust.authorCheng, Yingchunen
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