Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon...

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Bibliographic Details
Main Authors: Wei Zhang, Zhao Yi Zeng, Ni Na Ge, Zhi Guo Li
Format: Article
Language:English
Published: MDPI AG 2016-07-01
Series:Materials
Subjects:
phonon spectrum
clathrate compounds
lattice dynamics
high pressure
Online Access:http://www.mdpi.com/1996-1944/9/8/616

Internet

http://www.mdpi.com/1996-1944/9/8/616

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