133 citations · 237 across the 8 of their papers we have counts for
8 papers
Insights into the need for ab-initio calculations to accurately predict the optical properties of metallic carbon nanotubes based on experimental confrontation
Domitille Baux, Patrick Hermet, Stéphane Campidelli +3
In this article, we conduct comparative studies on the optical properties of metallic carbon nanotubes. Firstly, we compare the complex dielectric constant predicted by an analytic…
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…
Thermal Expansion of Ni-Ti-Sn Heusler and Half-Heusler Materials from First Principles Calculations and Experiments
P. Hermet, R. M. Ayral, E. Theron +4
We coupled first principles calculations and the quasiharmonic approximation combined with experiments (X-Ray diffraction and dilatometry measurements) to determine the thermal pro…
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…
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…
First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
Jacek C. Wojdeł, Patrick Hermet, Mathias P. Ljungberg +2
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the…
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…
Imaging the symmetry breaking of molecular orbitals in carbon nanotubes
Hong Lin, Jérôme Lagoute, Vincent Repain +8
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials a…