Comparative ab initio study of lattice dynamics and thermodynamics of Fe sub(2)SiO sub(4)- and Mg sub(2)SiO sub(4)-spinels

Lattice dynamics and thermodynamic properties of antiferromagnetic Fe sub(2)SiO sub(4)-spinel have been studied using density functional theory. Phonon dispersions are obtained for several hydrostatic pressures up to 20 GPa. They are used to calculate thermodynamic properties within the quasiharmoni...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2011-03, Vol.23 (10), p.1-6
Main Authors: Derzsi, Mariana, Piekarz, Przemyslaw, Tokar, Kamil, Jochym, Pawel T, Lazewski, Jan, Sternik, Malgorzata, Parlinski, Krzysztof
Format: Article
Language:English
Subjects:
Approximation
Condensed matter
Dynamic mechanical properties
Dynamic tests
Dynamics
Lattices
Mathematical analysis
Thermodynamic properties
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Summary:Lattice dynamics and thermodynamic properties of antiferromagnetic Fe sub(2)SiO sub(4)-spinel have been studied using density functional theory. Phonon dispersions are obtained for several hydrostatic pressures up to 20 GPa. They are used to calculate thermodynamic properties within the quasiharmonic approximation. Comparison with ab initio results obtained for Mg sub(2)SiO sub(4)-spinel is made in order to study the effect of the cation exchange on the dynamic and thermodynamic properties of (Mg, Fe) sub(2)SiO sub(4)-spinel. The obtained results have been compared with the available experimental data.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/23/10/105401