Potentials: BaSi

Summary table

Potential name	Ba-Si
Format	analytic
Interaction	adp
Elements	Ba, Si
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 Si as well as the BaSi 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

Download

potfit: si.potfit.pot basi.potfit.pot

IMD format: si.imd.tar.xz basi.imd.tar.xz

LAMMPS format: si.lammps.pot