Journal article

The construction of a reliable potential for GeO2 from first principles

Abstract:: The construction of a reliable potential for GeO2 from first principles is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained using the expression proposed for the dielectric function of polarizable ionic solutions reported by Weis et al. [J. Chem. Phys. 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated with tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.

Publication status:: Published

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APA Style

Marrocchelli, D., Salanne, M., Madden, P., Simon, C., & Turq, P. (2009). The construction of a reliable potential for GeO2 from first principles. MOLECULAR PHYSICS, 107(4-6), 443–452.

MLA Style

Marrocchelli, D, et al. “The Construction of a Reliable Potential for GeO2 from First Principles.” MOLECULAR PHYSICS, vol. 107, nos. 4-6, 2009, pp. 443–52.

Chicago Style

Marrocchelli, D, M Salanne, P Madden, C Simon, and P Turq. 2009. “The Construction of a Reliable Potential for GeO2 from First Principles.” MOLECULAR PHYSICS 107 (4-6): 443–52.
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Publisher copy:: 10.1080/00268970902845347

Authors

+ Marrocchelli, D More by this author

Role:: Author

+ Salanne, M More by this author

Role:: Author

+ Madden, P More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Materials
Role:: Author

+ Simon, C More by this author

Role:: Author

+ Turq, P More by this author

Role:: Author

Journal:: MOLECULAR PHYSICS More from this journal
Volume:: 107
Issue:: 4-6
Pages:: 443-452
Publication date:: 2009-01-01
DOI:: 10.1080/00268970902845347
EISSN:: 1362-3028
ISSN:: 0026-8976

Language:: English
Keywords:: infrared spectrum

polarization effects

SiO2

molecular dynamics

GeO2
Pubs id:: pubs:369753
UUID:: uuid:0a1bc35d-1cce-46ec-8c13-4e20b7bf000a
Local pid:: pubs:369753
Source identifiers:: 369753
Deposit date:: 2013-11-16
ARK identifier:: ark:/29072/ora_0a1bc35d1cce46ec8c134e20b7bf000a

Terms of use

Copyright date:: 2009

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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