Raman spectroscopic study of thortveitite structure silicates

Bretheau-Raynal, F.; Dalbiez, Jean‐Pierre; Drifford, M.; Blanzat, B.

doi:10.1002/jrs.1250080110

Cited by 18 publications

(13 citation statements)

References 14 publications

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“…In the sample heated at 600 • C (trace A) only very weak band at 390 cm −1 is present, where strong band of Lu 2 O 3 is expected [25]. Positions of the bands in the sample heated at 1100 • C (trace C) agree well with those reported for C-Lu 2 Si 2 O 7 [23]. tem, Yamamoto et al [26] present the Raman spectrum of the sample heated in air at 1000 • C. The authors did not try to assign the bands to any particular silicate phase.…”

Section: Ft-raman Spectroscopysupporting

confidence: 79%

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Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

Kępiński

Mączka

Drozd

2007

Journal of Alloys and Compounds

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Section: Ft-raman Spectroscopysupporting

confidence: 79%

“…In addition there are however, quite large crystallites of B-Lu 2 Si 2 O 7 silicate, containing numerous stacking faults. [23]. Similar, but better developed spectrum Table 3 FT-IR and Raman wavenumbers for sample 2 (Lu 2 O 3 /SiO 2 -1:3 mole ratio) is obtained when the fresh sample is heated at 1100 • C for 9 h (trace F).…”

Section: Tem and Hrtemmentioning

confidence: 96%

Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

Kępiński

Mączka

Drozd

2007

Journal of Alloys and Compounds

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“…Also hard to identify low intensity modes. In the work [5] was identified № 3 mode, which was absent in the work [6]. According to our results the № 3 mode has a 300 times smaller intensity than most intense mode № 8.…”

mentioning

confidence: 50%

First principle calculation of structure and lattice dynamics of Lu₂Si₂O₇

Nazipov

Никифоров

2016

EPJ Web Conf.

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Abstract. Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT) with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.In this work we present ab initio calculations of the crystal structure and phonon spectra of the lutetium pyrosilicate. Lutetium pyrosilicate (LPS) is a good optical matrix [1-3]. Doped with rare-earth ions LPS actively studied as a perspective laser material. LPS crystal have a low symmetrical monoclinic crystal structure, space group C2/m. Low symmetrical crystals are hard for investigation from experimental point of view. In the present study, crystal structure parameters and vibrational spectra obtained in good agreement with experiment.Investigations performed in molecular orbitals LCAO approximation, using DFT method with hybrid functional WC1LYP in program package CRYSTAL14 [4]. Ions was described by full-electron basis sets (for Si 3+ , O 2-) and by pseudopotential for Bi 3+ .In the work [5], devoted to a detailed study of the vibrational Raman spectrum of lutetium pyrosilicate, first identified the complete set of lattice vibrations of LPS and pyroion [Si2O7] 6-.Challenging task from experimental point of view was identifying close lying lines such as № 6, 7 and № 14, 15. Calculations are performed for an ideal crystal and without the influence of the birefringence effect which makes difficult to separate Ag and Bg modes in the spectrum. Also hard to identify low intensity modes. In the work [5] was identified № 3 mode, which was absent in the work [6]. According to our results the № 3 mode has a 300 times smaller intensity than most intense mode № 8. Obtained spectra have been analyzed using isotopic shift method and ions involved in vibrations have been identified. According to our data, oxygen O1, which forms a bridge bound Si-O1-Si, involved only in highfrequent Ag=927 cm -1 mode. Low frequency modes correspond to vibrations of Lu heavy ion. Ions of Si have biggest activity predominantly in modes with frequency more than 490 cm -1 . Summing up, the identification of full set of Raman active phonons, which obtained in [5] for the first time, is confirmed by first principle DFT calculations and spectrum is analyzed by the isotopic substitution method.

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“…Кроме того, трудно идентифицировать ли-нии, обладающие слабой интенсивностью. В работе [10] определена мода № 3, отсутствующая в [9], согласно расчету она имеет в 300 раз меньшую интенсивность, Физика твердого тела, 2017, том 59, вып. 1 чем наиболее интенсивная мода № 8.…”

Section: результаты и обсуждениеunclassified

Структура и динамика решетки Lu-=SUB=-2-=/SUB=-Si-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=-: ab initio расчет

Nazipov¹,

Никифоров²

2017

Физика Твердого Тела

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Проведены ab initio расчеты кристаллической структуры и спектра комбинационного рассеяния света (КРС) монокристалла пиросиликата лютеция Lu2Si2O7. Определены типы фундаментальных колебаний, их частоты и интенсивности в спектре КРС для двух поляризаций. Расчет проводился в рамках теории функционала плотности (DFT) с использованием гибридных функционалов. Методом изотопического замещения определены участвующие в колебаниях ионы. Результаты расчета хорошо согласуются с экспериментом. Работа выполнена при поддержке Министерства образования и науки РФ (проект N 3.571.2014/K), Правительства РФ (контракт N 02.А03.21.0006, постановление N 211), а также фонда РФФИ в рамках научного проекта N 16-33-00437 мол\_а. Для расчетов использовался вычислительный кластер ИММ УрО РАН. DOI: 10.21883/FTT.2017.01.43961.133

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Raman spectroscopic study of thortveitite structure silicates

Cited by 18 publications

References 14 publications

Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

First principle calculation of structure and lattice dynamics of Lu₂Si₂O₇

Структура и динамика решетки Lu-=SUB=-2-=/SUB=-Si-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=-: ab initio расчет

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Raman spectroscopic study of thortveitite structure silicates

Cited by 18 publications

References 14 publications

Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

Formation and characterization of Lu silicate nanoparticles in amorphous SiO2

First principle calculation of structure and lattice dynamics of Lu2Si2O7

Структура и динамика решетки Lu-=SUB=-2-=/SUB=-Si-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=-: ab initio расчет

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First principle calculation of structure and lattice dynamics of Lu₂Si₂O₇