Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations
KAUST DepartmentPhysical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/562020
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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.
SponsorsThis work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).
PublisherRoyal Society of Chemistry (RSC)