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Lattice vibration of Sr 3 TaGa 3 Si 2 O 14 single crystal
Author(s) -
Li Yingfeng,
Lu Guiwu,
Yang Hong,
Lan Jianhui,
Zhang Jun,
Huang Wenqi,
Zhao Kun,
Wang Zengmei,
Yuan Duorong
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642007
Subject(s) - density functional theory , raman spectroscopy , crystal structure , crystallography , lattice (music) , molecular vibration , anisotropy , crystal (programming language) , chemistry , space group , raman scattering , materials science , molecular physics , x ray crystallography , computational chemistry , diffraction , physics , optics , programming language , computer science , acoustics
Based on the space group theory, the normal vibrational modes of Sr 3 TaGa 3 Si 2 O 14 (STGS) single crystal were predicted, and the Raman scattering intensities of non‐polar and polar modes were calculated. The lattice vibration modes of STGS crystal were studied by density functional theory (DFT) using the Dmol3 module in Material Studio program package. A Sr 3 TaGa 2 SiO 12 cluster was constructed, and its vibrational frequencies were calculated using GAUSSIAN98 quantum chemistry suite. Excellent agreement has been achieved between theory prediction and Raman spectroscopy experiment results. The layer structure of STGS crystal was identified, and its small anisotropy and piezoelectric modulus are ascribed to the weak distortion of decahedral unit. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)