Organisers

• Michele Warren (The University of Manchester)
• Sandro Scandolo (The Abdus Salam ICTP)
• Bjoern Winkler (Mineralogie, Universitaet Frankfurt)

Supports

 CECAM

 Psi-k

Description

We propose to organise a workshop in 2008 on mineral spectroscopy, one of the most rapidly expanding fields at the boundary between physics and the earth sciences This will continue the successful series of CECAM-Psi-k workshops on the application of ab-initio methods in the earth sciences, held on a bienniel basis over several years,. The combination of laser heated diamond anvil cell techniques and synchrotron radiation sources has driven an unprecedented development of mineral spectroscopy, with nuclear resonant forward scattering, inelastic X-ray and absorption spectroscopy, and many other spectroscopic
methods now being routinely used to study the properties of minerals at the extreme conditions of relevance for the deep earth. However, ab-initio calculations of the spectroscopic properties of materials are one of the most challenging areas at the forefront of electronic structure theory. The workshop aims at encouraging mutual exchanges between experimentalists and theorists, as well as among theorists using different approaches, in order to improve first principles predictions of spectroscopic properties of minerals.

Scientific Objectives

<ol>
<li>The spectroscopic techniques used by mineralogists will be discussed by members of the code developing community, by modelers and by experimentalists. These will include Infrared and Raman spectroscopy, inelastic coherent neutron scattering, inelastic x-ray scattering, x-ray absorption spectroscopy, NMR spectroscopy, ultrasound spectroscopy, absorption spectroscopy in the VIS and UV, Mößbauer spectroscopy and others. </li>
<li>Recent advances in both communities will be explained in order to facilitate future collaborations and greater understanding of needs and methodologies.</li>
<li>The most important challenges in mineral spectroscopy, particularly for theory but also for experiment will be identified and ways in which progress may be made will be discussed.</li>
<li>Possible approaches for sampling impurities or defects spectroscopically will be discussed.</li>
<li>Opportunities will be given for users to discuss needs and problems with developers of a range of simulation codes.</li>
</ol>

References

[1] S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73 515--562 (2001)

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[3] T. Strässle and A.M. Saitta and S. Klotz and M. Braden Phonon dispersion of ice under pressure., Phys. Rev. Lett. 93 225901 (2004)

[4] M. d'Astuto, M. Calandra, S. Reich, A. Shukla, M. Lazzeri, F. Mauri, J. Karpinski, N.D.Zhigadlo, A. Bossak and M. Krisch Weak anharmonic effects in MgB2: A comparative inelastic x-ray scattering and Raman study, Phys. Rev. B 75 174508 (2007)

[5] E. Balan, M. Lazzeri, G. Morin and F. Mauri First-principles study of the OH stretching modes of gibbsite., American Mineralogist 91 115--119 (2006)

[6] S.E. Ashbrook, L. Le Polles, C.J.Pickard, A.J. Berry, S. Wimperis and I. Farnan First-principles calculations of solid-state O-17 and Si-29 NMR spectra of Mg2SiO4 polymorphs, Phys. Chem. Chem. Phys 9 1587--1598 (2007)