84 citations · 215 across the 5 of their papers we have counts for
5 papers
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…
Physical properties of thermoelectric zinc antimonide using first-principles calculations
Philippe Jund, Romain Viennois, Xiaoma Tao +2
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrin…
Physical properties of Thallium-Tellurium based thermoelectric compounds using first-principles simulations
Xiaoma Taoa, Philippe Jund, Romain Viennois +1
We present a study of the thermodynamic and physical properties of Tl5Te3, BiTl9Te6 and SbTl9Te6 compounds by means of density functional theory based calculations. The optimized l…
Phase stability and physical properties of Ta5Si3 compounds from first-principles calculations,
Xiaoma Tao, Philippe Jund, Catherine Colinet +1
We present a study of the thermodynamic and physical properties of Ta5Si3 compounds by means of density functional theory based calculations. Among the three different structures (…
Effect of doping on the thermoelectric properties of thallium tellurides using first principles calculations
Philippe Jund, Xiaoma Tao, Romain Viennois +1
We present a study of the electronic properties of Tl5Te3, BiTl9Te6 and SbTl9Te6 compounds by means of density functional theory based calculations. The optimized lattice constants…