Thermodynamic Properties of New Superconductivity Type I Clathrate Compound Ba8Si46

DOI

10.2991/iea-15.2015.23How to use a DOI?

Keywords

thermodynamic properties; density functional theory; clathrate compound

Abstract

The ground state properties and equation of state of the silicon clathrate Si46 intercalated by Ba atoms are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation (GGA) for exchange and correlation. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient, Debye temperature and the Grüneisen parameter for Ba8Si46 are obtained. Moreover, the effects of high pressure on these thermodynamic properties are also investigated which will be very helpful for a synthesis of these clathrates in experiments under high pressure and high temperature condition.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Zhang Wei
AU  - Chen Qingyun
AU  - Li Bin
PY  - 2015/09
DA  - 2015/09
TI  - Thermodynamic Properties of New Superconductivity Type I Clathrate Compound Ba8Si46
BT  - Proceedings of the AASRI International Conference on Industrial Electronics and Applications (2015)
PB  - Atlantis Press
SP  - 88
EP  - 91
SN  - 2352-5401
UR  - https://doi.org/10.2991/iea-15.2015.23
DO  - 10.2991/iea-15.2015.23
ID  - Wei2015/09
ER  -