12 papers
Interaction between point defects and vertical inversion domain walls in wurtzite AlN
Loris Naudin, Charles Paillard, Laurent Bellaiche +2
Alloyed aluminium nitride compounds constitute a promising class of ferroelectric materials due to their high remanent electric polarizations, large band gaps and structural compat…
Light-Driven Ferroic Switching Enables Reversible Control of Hydrogen Adsorption Thermodynamics
Xueqing Wan, Zhenlong Zhang, Charles Paillard +5
Reversible ultrafast switching of surface thermodynamics is highly desirable for hydrogen storage and catalysis yet remains elusive at the nanoscale. Here we demonstrate that photo…
Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides
Alejandro Mercado Tejerina, Peng Chen, Keisuke Yazawa +3
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using de…
Uncovering Antipolar Ordering and Pressure-Tunable Phases in Hexagonal LaN
Atanu Paul, Laurent Bellaiche, Charles Paillard
We predict an antipolar instability in hexagonal LaN using first-principles density functional theory. Starting from a nonpolar hexagonal phase, we identify competing polar and ant…
Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics
Xiangyu Zheng, Charles Paillard, Dawei Wang +4
While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field ($E_c…
Giant photostriction in lead-free ferroelectric stemming from photo-excited thermalized carriers
Gaëlle Vitali-Derrien, Oana Condurache, Antoine Ducournau +14
Ferroelectrics are polar materials whose polarization can be switched by applying electric fields; they offer unique opportunities to develop performant photostrictive materials, i…