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Chin. Phys. B, 2015, Vol. 24(12): 127401    DOI: 10.1088/1674-1056/24/12/127401

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

Liu Lei (刘雷)a, Lv Chao-Jia (吕超甲)a, Zhuang Chun-Qiang (庄春强)b, Yi Li (易丽)a, Liu Hong (刘红)a, Du Jian-Guo (杜建国)a
a Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
b Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China
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 SiO44- 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 SiO44- 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 (dvi/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) (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:

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

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