Lattice dynamics and optical properties of yttrium oxysulfide have been investigated with the combination of microscopic Raman scattering experiment and first-principles calculation. The Raman scattering experiment on our single crystals ensures an earlier Raman spectrum based on powdered samples. Ab initio calculation based on density-functional perturbation theory is performed to obtain the phonon modes in the first Brillouin zone, dielectric and Born effective charge tensors in the uniaxial crystal structure. A rigorous assignment of all the phonon modes at F-point is achieved, in agreement with the previous and present Raman experimental data. The calculated results also indicate the ambiguity of infra-red experimental results on oxysulfides. Since these physical values are related to the properties of polaron, our theoretical approach may be useful to understand optoelectronic processes such as scintillation. (C) 2003 Elsevier Science B.V. All rights reserved.
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Indira Gandhi Ctr Atom Res, Div Mat Sci, Adv Mat Lab, Kalpakkam 603102, Tamil Nadu, IndiaSree Sevugan Annamalai Coll, Dept Phys, Devakottai 630303, India
Sekar, M.
Rajachandrasekar, R.
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Dept Automat, BARC F Facil, CAR Project, Kalpakkam 603102, Tamil Nadu, IndiaSree Sevugan Annamalai Coll, Dept Phys, Devakottai 630303, India
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SI Vavilov State Opt Inst, All Russia Sci Ctr, Sci Res & Technol Inst Opt Mat Sci, St Petersburg, RussiaSI Vavilov State Opt Inst, All Russia Sci Ctr, Sci Res & Technol Inst Opt Mat Sci, St Petersburg, Russia
Anan'eva, GV
Gorokhova, EI
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Gorokhova, EI
Kinzhibalo, LN
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Kuprevich, VV
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Kuprevich, VV
Merkulyaeva, TI
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Merkulyaeva, TI
Kristich, OA
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Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R ChinaChinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
Yao, Gang
Su, Liangbi
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Su, Liangbi
Xu, Xiaodong
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Xu, Xiaodong
Zheng, Lihe
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Zheng, Lihe
Xu, Jun
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