Vibrational and Thermal Properties of Ag-3[Co(CN)(6)] from FirstPrinciples Calculations and Infrared Spectroscopy

Vibrational and Thermal Properties of Ag-3[Co(CN)(6)] from FirstPrinciples Calculations and Infrared Spectroscopy

We have investigated the phonon modes of Ag3[Co(CN)6] using first-principles based methods and high-pressure infrared spectroscopy to understand the origin of its colossal thermal expansion. Grüneisen parameters of its zone-center vibrational modes were obtained from the calculations and compared to...

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Bibliographic Details
Main Authors:	Hermet, P, Catafesta, J, Bantignies, J, Levelut, C, Maurin, D, Cairns, AB, Goodwin, A, Haines, J
Format:	Journal article
Language:	English
Published:	2013

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