Abstract
The previous experimental measurements showed that there is a problem for assigning the vibrational modes in the high frequency Raman spectra of the oxyorthosilicates, due to vibrational modes overlap. To solve this problem, we performed a lattice dynamical study of Y2SiO5 in monoclinic P21/c space group, using density functional perturbation theory. We found that three Ag modes at 840.3, 946.8 and 1012.5 cm−1 and three Bg modes at 847.47, 9 16.14 and 1035.57 cm−1 are due to asymmetric stretching internal vibrations of SiO4 tetrahedra υ3, while the Ag mode at 873.6 cm−1 and Bg mode at 864.26 cm−1 are due to symmetric stretching internal vibrations of SiO4 tetrahedra υ1. The phonon band structure and phonon density of states have been analyzed in terms of atomic contributions. IR-active modes with largest contribution to static dielectric constant were identified. The Born effective charge tensors have been calculated and discussed.
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