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cond-mat.mtrl-sci2013★ 27 cited
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…
cond-mat.mtrl-sci2013★ 59 cited
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…