118 citations · 430 across the 14 of their papers we have counts for
15 papers
Nuclear quantum effects in molecular dynamics simulations
H. Dammak, M. Hayoun, F Brieuc +1
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R.…
Optical and electronic properties in ferroelectric barium titanate-based compounds
Ingrid C. Infante, Halyna Volkova, Pascale Gemeiner +9
The bandgap energy values for the ferroelectric BaTiO3-based solid solutions with isovalent substitution Ba1-x SrxTiO3, BaZrxTi1-xO3 and BaSnxTi1-xO3 were determined using diffuse…
Polarization sensitive surface band structure of doped BaTiO3(001)
J. E. Rault, J. Dionot, C. Mathieu +4
We present a spatial and wave-vector resolved study of the electronic structure of micron sized ferroelectric domains at the surface of a BaTiO3(001) single crystal. The n-type dop…
Polarization dependent chemistry of ferroelectric BaTiO3 (001) domains
Yanyu Mi, Gregory Geneste, Julien Rault +3
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, infl…
Simulating the radiofrequency dielectric response of relaxor ferroelectrics: Combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo
Gregory Geneste, L. Bellaiche, Jean-Michel Kiat
The radiofrequency dielectric response of the lead-free Ba(ZrTi)O relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken fro…
Quantum effects in proton-conducting oxides: an exhaustive study in barium stannate
Grégory Geneste, Alistar Ottochian, Jessica Hermet +1
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO. Structural optimizations in the stable and saddle point co…