Vibrational Spectroscopy of Minerals Through
            <i>Ab Initio</i>
            Methods

Pierre, Marco De La; Demichelis, Raffaella; Dovesi, Roberto

doi:10.1002/9781118845226.ch10

Molecular Modeling of Geochemical Reactions 2016

DOI: 10.1002/9781118845226.ch10

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Vibrational Spectroscopy of Minerals Through Ab Initio Methods

Marco De La Pierre

Raffaella Demichelis

Roberto Dovesi

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2021

2022

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Cited by 2 publications

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“…, there are four values exceeding 10 cm À1(11,12,12 and À20 cm À1 ). By far, the largest difference (Δν = À20 cm À1 ) is for the 8E mode, whose experimental determination is however questionable, due to its very low Raman intensity (see below).…”

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confidence: 99%

“…accurate IR and Raman spectra that can be used as a complement, in some instances, or as an alternative, in other instances, to the experiment. [12][13][14][15] On the other hand, the availability of the spectra of high purity single crystals with known structure, suitably oriented in the laboratory framework, can provide a rich set of spectroscopic data, which allow to accurately check the theoretical methods developed for the first principles prediction of crystal structures and their physical properties.…”

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confidence: 99%

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Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation

Nogueira

Rérat

Fausto

et al. 2022

J Raman Spectroscopy

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In this study, the Y XX ð ÞY and the two equivalent Z XX ð ÞZ/Z YY ð ÞZ polarized Raman spectra of a LiNbO 3 single crystal have been recorded and used as a benchmark test for the density functional theory (DFT) calculation of the longitudinal modes and of their Raman activity. The theoretical approach, based on periodic boundary conditions and a linear combination of atomic orbitals (LCAO), provides excellent predictions of phonon wavenumbers and relative bands intensities for both A 1 and E Longitudinal Optical (LO) modes and complements a previous paper limited to the study of Transverse Optical (TO) modes. Overall, the present investigation demonstrates that the LCAO approach, as implemented in the CRYSTAL software, gives results of similar accuracy for the TO and the LO phonons features. By means of a band deconvolution scheme applied to the experimental spectra, we present, for the first time, a quantitative comparison between experimental and theoretically predicted polarized Raman band intensities of LiNbO 3 LO modes. This analysis highlights the role of the suitable determination of the static and highfrequency dielectric matrices that are needed for the prediction of the TO/LO frequency split but also the first nonlinear electric susceptibility tensor for an accurate description of the Raman intensity pattern.

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mentioning

confidence: 99%

mentioning

confidence: 99%

Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation

Nogueira

Rérat

Fausto

et al. 2022

J Raman Spectroscopy

Self Cite

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Crystal chemistry and partitioning of halogens in hydrous silicates

Figowy

Dubacq

D’Arco

2021

Contrib Mineral Petrol

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Understanding how halogens are distributed among usual hydrous silicates in the lithosphere is important to constrain their deep geochemical cycle and fluid-rock interactions in subduction zones. This article presents firstprinciples modelling of halogen (F -, Cl -, Br -) incorporation in hydrous silicates including mica, chlorite, serpentine, amphibole, epidote and carpholite. The approach allows studying the impact of crystal chemistry on halogen partitioning by quantification of the energetic cost of halogen incorporation in minerals. Calculations are carried out in large systems where halogens are in minor to trace concentrations. Estimations show that F-bearing defects must be separated at least 9 Å from one another to reproduce trace element behaviour, this value increasing to at least 10 Å for Cl and Br. Results highlight the competition between the effects of electrostatic interactions and steric hindrance for incorporation of halogens, where steric hindrance has greater importance for heavy halogens, in particular for Br. Interaction with alkalis is a major control for F incorporation, especially in mica. Other parameters such as octahedral site occupancy, Si/Al ratio of tetrahedral sites and the nature of alkalis in amphibole and mica (K or Na) appear to play subordinate roles. Partition coefficients have been estimated in mineral assemblages in an effort to be representative of subduction zone metamorphism. Results show that pargasite, biotite and lizardite are favoured hosts for all three halogens, followed by clinochlore, tremolite and carpholite. The energetic cost of incorporating halogens into dioctahedral phyllosilicates and epidote is comparatively higher, and partitioning is predicted as unfavourable to these minerals. Fractionation between halogens in subduction zones is predicted by the evolution of mineral assemblages and partition coefficients, a consequence of the influence of crystal chemistry over halogen incorporation in hydrous silicates.

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Vibrational Spectroscopy of Minerals Through Ab Initio Methods

Cited by 2 publications

References 127 publications

Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation

Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation

Crystal chemistry and partitioning of halogens in hydrous silicates

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Vibrational Spectroscopy of Minerals Through Ab Initio Methods

Cited by 2 publications

References 127 publications

Raman activity of the longitudinal optical phonons of the LiNbO3 crystal: Experimental determination and quantum mechanical simulation

Raman activity of the longitudinal optical phonons of the LiNbO3 crystal: Experimental determination and quantum mechanical simulation

Crystal chemistry and partitioning of halogens in hydrous silicates

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Product

Resources

About

Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation

Raman activity of the longitudinal optical phonons of the LiNbO₃ crystal: Experimental determination and quantum mechanical simulation