503 citations · 1.6k across the 35 of their papers we have counts for
15 papers · 1 filter
On the structure and electronic properties of FeVWAl thin films
E. Alleno, A. Berche, J. -C. Crivello +2
A very large thermoelectric figure of merit ZT = 6 at 380 K has recently been reported in FeVWAl under thin-film form (Hinterleitner et al., Nature 576 (2019) 8…
Unexpected band gap increase in the Fe2VAl Heusler compound
A. Berche, M. Talla Noutack, M. -L. Doublet +1
Knowing the electronic structure of a material is essential in energy applications to rationalize its performance and propose alternatives. Materials for thermoelectric application…
Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations
A. Berche, P. Jund
The power factor of pure p-type ZnSb has been calculated via ab initio simulations assuming that the carrier concentrations are due to the doping effect of intrinsic zinc vacancies…
Thermal dependence of the mechanical properties of NiTiSn using first-principles calculations and high-pressure X-ray diffraction
P. Hermet, J. Haines, D. Granier +2
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the…
Thermal conductivity calculation in anisotropic crystals by molecular dynamics : application to alpha-Fe2O3
Jonathan Severin, Philippe Jund
In this work, we aim to study the thermal properties of materials using classical molecular dynamics simulations and specialized numerical methods. We focus primarily on the therma…
Lattice Thermal Conductivity of NiTiSn Half-Heusler Thermoelectric Materials from First-Principles Calculations
Patrick Hermet, Philippe Jund
The microscopic physics behind the lattice thermal conductivity of NiTiSn is investigated using first-principles-based anharmonic lattice dynamics. The calcu lated lattice thermal…