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

Electronic structure and optical properties of alpha-FeMO3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO3 systems have a large net magnetic moment. The ground state of pure alpha-Fe2O3 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 alpha-FeMO3 systems.