Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments

  title={Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments},
  author={Stewart J Clark and Paul Jouanna and Julien Haines and David Mainprice},
We predict the IR-TO, IR-LO and Raman modes (wave numbers and intensities) of magnesite (MgCO3) up to 50 GPa, at T = 0 K, using the densityfunctional perturbation theory up to a third order perturbation, under the harmonic assumption. The predicted IR-TO and Raman mode wave numbers, the mode Grüneisen parameters and the Davydov splittings are systematically compared with experimental data for all modes up to the pressures of 10–30 GPa and for some modes up to 50 GPa. Existing experiments allow… CONTINUE READING
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Publications referenced by this paper.
Showing 1-10 of 30 references

An infrared study of MgCO3 at high pressure

  • A Grzechnik, P Simon, P Gillet, P McMillan
  • Phys B: Condens Matter
  • 1999
Highly Influential
18 Excerpts

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

  • X Gonze, C Lee
  • Phys Rev B
  • 1997
Highly Influential
20 Excerpts

Stability of magnesite

  • P Gillet
  • 1993
Highly Influential
7 Excerpts

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

  • L Valenzano, Y Noël, R Orlando, CM Zicovich-Wilson, M Ferrero, R Dovesi
  • Theor Chem Acc 117(5–6):991–1000
  • 2007
Highly Influential
7 Excerpts

An infrared study of carbon–oxygen bonding in magnesite to 60 GPa

  • J Santillán, K Catalli, Q Williams
  • Am Mineral
  • 2005
Highly Influential
5 Excerpts

Phonons and related crystal properties from density-functional perturbation theory

  • S Baroni, S de Gironcoli, A Dal Corso, P Giannozzi
  • Rev Mod Phys 73(2):515–562
  • 2001
Highly Influential
13 Excerpts

Raman spectroscopy studies of carbonates. Part I. High pressure and high-temperature behaviour of calcite, magnesite, dolomite, aragonite

  • P Gillet, C Biellmann, B Reynard, PF McMillan
  • 1993
Highly Influential
9 Excerpts

Zwei-PhononenAbsorptionsspektren und Dispersion der Schwingungszweige in Kristallen der Kalkspatstruktur

  • KH Hellwege, W Lesch, M Plihal, G Schaack
  • Z Phys 232:61–86
  • 1970
Highly Influential
6 Excerpts

First-principles simulations: ideas, illustrations and the CASTEP code

  • MD Segall, PJD Lindan, +4 authors MC Payne
  • J Phys Condens Matter
  • 2002
Highly Influential
4 Excerpts

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