首页|Lattice dynamics and dielectric properties of low-temperature phase of Y2SiO5
Lattice dynamics and dielectric properties of low-temperature phase of Y2SiO5
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NSTL
Elsevier
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 P2(1)/c space group, using density functional perturbation theory. We found that three A(g) modes at 840.3, 946.8 and 1012.5 cm(-1) and three B-g modes at 847.47, 9 16.14 and 1035.57 cm(-1) are due to asymmetric stretching internal vibrations of SiO4 tetrahedra nu(3), while the A(g) mode at 873.6 cm(-1) and B-g mode at 864.26 cm(-1) are due to symmetric stretching internal vibrations of SiO4 tetrahedra nu(1). 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.
NSTL
Elsevier
