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potentials:bage

Potentials: BaGe


Summary table

Potential name Ba-Ge
Format analytic
Interaction adp
Elements Ba, Ge
Reference http://dx.doi.org/10.1103/PhysRevB.89.214306
Fitted for Thermal conductivity of type I clathrate systems

Details

These potentials have been fitted for simulations of dynamic properties of the Ge as well as the BaGe clathrate systems.

Their thermal conductivity has been calculated in http://dx.doi.org/10.1103/PhysRevB.89.214306.

Reference

D. Schopf, H. Euchner, and H.-R. Trebin
Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
Phys. Rev. B 89 (21), 214306 (2014).
Abstract

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potentials/bage.txt · Last modified: 2020/09/28 17:14 by daniel