503 citations · 1.6k across the 35 of their papers we have counts for
3 papers · 1 filter
Physical properties of the thermoelectric cubic lanthanum chalcogenides La3-yX4 (X=S,Se,Te) from first-principles
Romain Viennois, Kinga Niedziolka, Philippe Jund
We report ab-initio calculations of the stability, lattice dynamics, electronic and thermoelectric properties of cubic La3-yX4 (X=S,Se,Te) materials in view of analyzing their pote…
Lattice stability and formation energies of intrinsic defects in Mg2Si and Mg2Ge via first principles simulations
Philippe Jund, Romain Viennois, Catherine Colinet +3
We report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) compounds and in particular we analyze the formation energy of the different point defects with the aim to…
A first-principles investigation of the thermodynamic and mechanical properties of Ni-Ti-Sn Heusler and half-Heusler materials
P. Hermet, K. Niedziolka, P. Jund
First principles calculations of the vibrational, thermodynamic and mechanical properties of the Ni-Ti-Sn Heusler and half-Heusler compounds have been performed. First, we have cal…