Exploration of electronic structure, vibrational spectra and defect energy of Mn incorporated neodymium orthoferrite perovskites

In the present study, we report on the structure, infrared spectroscopy, and defect energy of the NdFe1-xMnxO3 (x=0.0, 0.1 and 0.2). Structure, bond length, and bond angle of the synthesized samples have been analyzed by Rietveld refinement, that also confirms the single phase structure with Pbnm space group. FTIR spectra reveal the presence of Nd-O-Fe and Nd-O-Mn bonds and further strengthen the fact of successful preparation of the samples. The shifting of the strong absorption peak at 794 cm-1 towards lower wavenumber with doping is in agreement with x-ray diffraction results. Urbach energy of the NdFeO3 is found to be 0.92 eV and that increases with the increase in Mn content due to the formation of localized band states in between valance and conduction bands.