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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

This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. It was especially trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements.

This allows for very accurate calculations of the formation enthalpy of different phases. This potential has been used for structure optimization 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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