Abstract
The lattice dynamics plays an important role in the determining the orbital and magnetic ordering phenomena in rare-earth (R) RTiO3 titanates. In the present study, the assignment and vibrational character of Ag and B2g-symmetry phonons observed in the Raman spectra of LaTiO3 crystal is verified by shell-model calculations of eigenfrequencies, relative intensities, and eigenvector components of the normal modes. The eigenvector pattern of the Ag mode located around the most pronounced central mode at 296cm−1 is turned out to be in full agreement with the La–O covalency in LaTiO3, where the concomitant GdFeO3-type distortion is decisive. The GdFeO3-type mode is located in the close proximity to the Jahn-Teller (JT) tetragonal E-type Qε mode. An interplay between the R–O covalency and JT effects can determine the subtle conditions for the electronic ground state of the Ti3+ ion and associated orbital and magnetic ordering phenomena in RTiO3 titanates.
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