27 citations · 33 across the 4 of their papers we have counts for
4 papers · 1 filter
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…
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…
First principles characterization of the P2_1ab ferroelectric phase of Bi2WO6
Hania Djani, Patrick Hermet, Philippe Ghosez
The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2$WO6 in its P2_1ab ferroelect…
Ab initio investigation of competing instabilities in ferroelectric perovskite PbTiO3
Jacek C. Wojdeł, Patrick Hermet, Mathias P. Ljungberg +2
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite ox…