Structural, optical and vibrational properties of Cr2O3 with ferromagnetic and antiferromagnetic order: A combined experimental and density functional theory study

[Display omitted] •DFT calculations were performed for the ferromagnetic and antiferromagnetic order of Cr2O3.•Infrared IR and Raman spectra were simulated and assigned using CPHF/KS approach.•Experimental Raman and IR of Cr2O3 thin film are in agreement with those obtained with DFT method. Chromium oxide (Cr2O3) thin films have been synthesized on glass substrates by the spray pyrolysis technique. The structural, morphological and optical properties of the sample have been studied by X-ray diffraction (XRD), Raman spectroscopy, FTIR spectroscopy, scanning probe microscopy and UV–vis spectroscopy respectively. X-ray diffraction results reveal that as deposited film is polycrystalline with a rhombohedral corundum structure and a preferential orientation of the crystallites along the (104) direction. IR and Raman spectra were recorded in the 100–900cm−1 range and the observed modes were analysed and assigned to different normal modes of vibration. The direct optical band gap energy value calculated from the transmittance spectra of as-deposited thin film is about 3.38eV. We employ first principles calculations based on density functional theory (DFT) with the B3LYP hybrid functional and a coupled perturbed Hartree–Fock/Kohn–Sham approach (CPHF/KS). We study the electronic structure, optimum geometry, and IR and Raman spectra of ferromagnetically and antiferromagnetically ordered Cr2O3. The computed results are consistent with the experimental measurements, and provide complete vibrational assignment, for the characterization of Cr2O3 thin film materials which can be used in photocatalysis and gas sensors.