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

Hua Yang, Wenbo Mi, Haili Bai, Yingchun Cheng

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)10708
JournalRSC Advances
Volume2
Issue number28
DOIs
StatePublished - 2012

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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