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Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic melts

Abstract:

An approach to calculating Raman spectra of ionic materials from first principles is described; the method is applicable to molten systems which cannot be treated by summing the contributions from normal modes of vibration. The approach offers a way to validate a simulation by comparison with a Raman spectrum; for many materials under extreme conditions of temperature or pressure, Raman spectroscopy may be the only practicable experimental window on the structure at the atomic scale. The meth...

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Publication status:
Published

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Publisher copy:
10.1080/00268970802029497

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Role:
Author
Journal:
MOLECULAR PHYSICS
Volume:
106
Issue:
12-13
Pages:
1703-1719
Publication date:
2008-01-01
DOI:
EISSN:
1362-3028
ISSN:
0026-8976
URN:
uuid:9f43fedd-314d-46a0-9064-44d9c818e428
Source identifiers:
416066
Local pid:
pubs:416066

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