Assignment of Raman-active vibrational modes of MgTiO3

MgTiO3 ceramic sample was synthesized and its Raman spectra were recorded. The Raman-active vibrational modes of MgTiO3 were calculated using first-principle calculations (density functional theory). Based on experimental data and calculation results, the Raman peaks were assigned as 225 cm−1 (Ag), 306 cm−1 (Ag), 398 cm−1 (Ag), 500 cm−1 (Ag), 715 cm−1 (Ag) and 281 cm−1 (Eg), 328 cm−1 (Eg), 353 cm−1 (Eg), 486 cm−1 (Eg), 641 cm−1 (Eg). The assignment was supported by the polarized Raman spectrum. Meanwhile, the symmetry coordinates of MgTiO3 primitive cell were analyzed and employed to expand the Raman-active modes.