Influence of Fe substitution on structure and Raman spectra of La0.67Sr0.33MnO3: Experimental and density functional studies

We present experimental and theoretical studies on the effect of Fe doping at Mn site, on the structural, morphological, electronic and vibrational properties of La0.67Sr0.3MnO3 nanoparticle. The samples of La0.67Sr0.3MnO3 and La0.67Sr0.33Mn1-xFexO3 (x = 0.15, 0.25 and 0.35) have been prepared by ball milling route. The phase purity of these samples has been confirmed using X-ray diffraction, while compositional analysis is done using EDAX. The morphological analysis done using scanning microscope indicates the agglomeration. The vibrational analysis which is done using Raman scattering and density functional theory (DFT) calculations show a substantial shift in A(lg) and E-g modes with Fe doping. The E-g modes become broader with Fe doping. The UV-visible spectra were measured in the energy range of 1-5 eV and compared with DFT results. The spin polarized density functional calculations show an increase in density of states at Fermi level due to MnO(6)octahedra modification and significant magnetism on Fe doping. The total magnetic moment is found from 16 to 17 mu(B) for considered concentration. The effective mass of carriers is also calculated and found increasing with increasing concentration.