First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

doi:10.1088/1674-1056/24/12/127401

Abstract The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants (a, c, and V) decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si-O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507-511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177-212]. The most striking changes are of inter-tetrahedral O-O distances and Si-O-Si angles. The volume of the SiO₄^4- tetrahedron decreased by 0.9% (from 0 to 5 GPa), which suggests that it is relatively rigid. Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the SiO₄^4- tetrahedron and the changes in the Si-O-Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa. The pressure derivatives (dv_i/dP) of the 12 Raman frequencies are obtained at 0 GPa-5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth.

Keywords: structural properties Raman mode quartz first principles

Received: 23 July 2015
Revised: 21 August 2015
Accepted manuscript online:

PACS:	74.25.nd	(Raman and optical spectroscopy)
	62.50.-p	(High-pressure effects in solids and liquids)
	63.20.dk	(First-principles theory)

Fund: Project supported by the Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration (CEA) (Grant No. 2012IES010201) and the National Natural Science Foundation of China (Grant Nos. 41174071 and 41373060).

Corresponding Authors: Liu Lei
E-mail: liulei@cea-ies.ac.cn

Cite this article:

Liu Lei (刘雷), Lv Chao-Jia (吕超甲), Zhuang Chun-Qiang (庄春强), Yi Li (易丽), Liu Hong (刘红), Du Jian-Guo (杜建国) First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa 2015 Chin. Phys. B 24 127401

[1]	Raman C V and Nedungadi T M K 1940 Nature 145 147
[2]	Scott J F and Porto S P S 1967 Phys. Rev. 161 903
[3]	Asell J F and Nicol M 1968 J. Chem. Phys. 49 5395
[4]	Dean K J, Sherman W F and Wilkinson G R 1982 Spectrochim. Acta 38A 1105
[5]	Hemley RJ 1987 “Pressure dependence of Raman spectra of SiO2 polymorphs: α $-quartz, coesite, and stishovite”, in Manghnani M H and Syono Y, eds., High-Pressure Research in Mineral Physics (Tokyo-AGU, Washington, D.C.: Terrapub)
[6]	Jayaraman A, Wood D L and Maines R G 1987 Phys. Rev. B 35 8136
[7]	Liu L and Mernagh T P 1992 High Temperatures-High Pressures 24 13
[8]	Bates J B and Quist A S 1972 J. Chem. Phys. 56 1528
[9]	Castex J and Madon M 1995 Phys. Chem. Minerals 22 1
[10]	Gillet P, Le Cléach A and Madon M 1990 J. Geophys. Res. 95 21635
[11]	Schmidt C and Ziemann M A 2000 Am. Mineral 85 1725
[12]	Shapiros M, O'Shen D C and Cummins H Z 1967 Phys. Rev. Lett. 19 361
[13]	Bist H D, Durig J R and Sullivan J F 1989 Raman spectroscopy: Sixty years on vibrational spectra and structure (Amsterdam: Elsevier)
[14]	Gillan M J, Alfe D, Brodholt J, Vocadlo L and Price G D 2006 Rep. Prog. Phys. 69 2365
[15]	Jahn S and Kowalski P 2014 Reviews in Mineralogy & Geochemistry 781 691
[16]	Peng Q, He C Y, Li J and Zhong J X 2015 Acta Phys. Sin. 64 047102 (in Chinese)
[17]	Wang J M, Hu J P, Liu C H and Ouyang C Y 2012 Physics 41 95 (in Chinese)
[18]	Zhang P, Kong C and Zheng C 2015 Chin. Phys. B 24 024221
[19]	Wei Z, Zhai D and Shao X H 2015 Chin. Phys. B 24 043102
[20]	McMillan P F and Hess A C 1990 Phys. Chem. Minerals 17 97
[21]	Dračinskŷ M Benda L and Bouř P 2011 Chem. Phys. Lett. 512 54
[22]	Le Page Y and Donnay G 1976 Acta Cryst. 32 2456
[23]	Fateley WG, Dollish F R, Mcdevitt N T and Bentley F F 1972 Infrared and Raman Selection Rules for Molecular and Lattice Librations: The Correlation Method (New York: Wiley-Interscience)
[24]	Refson K, Tulip P R and Clark S J 2006 Phys. Rev. B 73 155114
[25]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[26]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[27]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[28]	Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[29]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[30]	Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[31]	Nielsen O H and Martin R M 1983 Phys. Rev. Lett. 50 697
[32]	Gonze X 1997 Phys. Rev. B 55 10337
[33]	Porezag D and Pederson M R 1996 Phys. Rev. B 54 7830
[34]	Antao S M, Hassan I, Wang J, Lee P L and Toby B H 2008 The Canadian Mineralogist 46 1501
[35]	Levien L, Prewitt C T and Weidner D J 1980 Am. Mineral 65 920
[36]	Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Commun. 725 507
[37]	Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177
[38]	Heyliger P, Ledbetter H and Kim S 2003 J. Acoust. Soc. Am. 142 644
[39]	Kimizuka H, Ogata S, Li J and Shibutani Y 2007 Phys. Rev. B 75 054109
[40]	Zubov V and Firsova M 1962 Sov. Phys. Crystallogr. 7 374
[41]	Liu L G and Bassett W A 1986 Element, oxides and silicates, high pressure phases with implications for the Earth's interior (New York: Oxford University Press)
[42]	Bose K and Ganguly J 1995 Am. Mineral 80 231
[43]	Ono S, Hirose K, Murakami M and Isshiki M 2002 Earth Planet Sci. Lett. 197 187
[44]	Murakami M, Hirose K, Ono S and Ohishi Y 2003 Geophys. Res. Lett. 30 1207
[45]	Ohno I 1995 J. Phys. Earth 43 157
[46]	Hazen RM and Finger W 1985 Sci. Am. 252 110
[47]	Briggs R J and Randis A K 1977 Phys. Rev. B 16 3815
[48]	Enami M, Nishiyama T and Mouri T 2007 Am. Mineral 92 1303
[49]	Xie C, Zhou B and Liu L 2015 Spectroscopy and Spectral Analysis 351 118 (in Chinese)

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First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

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