• Publications
  • Influence
Recent developments in the ABINIT software package
New iron hydrides under high pressure.
TLDR
Large metastability regimes are observed that allowed to measure the P(V) equation of state at room temperature of FeH, FeH(∼2), and FeH3.
Evidence for room-temperature multiferroicity in a compound with a giant axial ratio.
TLDR
Surprisingly, and in contrast with previous theoretical predictions, the polarization does not increase dramatically with c/a, so there is evidence for the epitaxial stabilization of a monoclinic phase of BiFeO3 with a giant axial ratio that is both ferroelectric and magnetic at room temperature.
Synthesis of FeH5: A layered structure with atomic hydrogen slabs
TLDR
The discovery of FeH5 suggests a low-pressure path to make materials that approach bulk dense atomic hydrogen, and provides an opportunity to investigate special electrical properties expected from atomic hydrogen bonding, such as superconductivity.
Bridging multiferroic phase transitions by epitaxial strain in BiFeO3.
TLDR
It is argued that the influence of epitaxial strain is caused by an interplay of polar and oxygen tilting instabilities and that strain can drive both transitions close together to yield increased magnetoelectric responses.
Finite-size effects in BaTiO3 nanowires
The size dependence of the ferroelectric properties of BaTiO3 nanowires is studied from first principles. We show that the ferroelectric distortion along the wire axis disappears below a critical
Competing mechanisms in the atomic diffusion of a MgO admolecule on the MgO(001) surface.
TLDR
The hopping mechanisms involving the Mg adatom must be combined with the infrequent mechanisms involving displacements of O adatoms in order to provide the mass transport on the surface, which is crucial for crystal growth both in the nucleation and step-flow regimes.
Correlations and local order parameter in the paraelectric phase of barium titanate.
  • G. Geneste
  • Physics
    Journal of physics. Condensed matter : an…
  • 30 March 2011
TLDR
General features of the order parameter distribution in barium titanate in its paraelectric phase and in its ferroelectric phases (tetragonal and orthorhombic) are presented and the evolution of these quantities are explained through the computation of pair correlations.
...
1
2
3
4
5
...