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HomeSolid State PhenomenaSolid State Phenomena Vol. 257Phonon Anharmonicity and Thermodynamic Properties...

Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

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Abstract:

Two computational approaches – a thermodynamic model based on results of ab initio calculations of the ground state and the self-consistent thermodynamic model have been applied to study thermal and elastic properties of iron monosilicide. It is shown that conventional DFT fails to reproduce experimental data for this strongly correlated compound. In addition, we have performed comparative analysis of anharmonicity of the acoustic and optical phonons in FeSi and their impact on the temperature dependencies of thermodynamic properties of FeSi.

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Periodical:

Solid State Phenomena (Volume 257)

Pages:

203-210

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.257.203

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Online since:

October 2016

Authors:

Aleksandr A. Povzner, Anton N. Filanovich*, Tatyana A. Nogovitsyna

Keywords:

Elastic Properties, Phonon Anharmonicity, Strongly Correlated Systems, Thermal Properties, Thermodynamic Modelling, Transition Metal Silicides

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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