106 citations · 325 across the 28 of their papers we have counts for
28 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…
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…
On the origin of the unusual strain morphologies and polar Moiré patterns in twisted ferroelectrics
Sergey Prosandeev, Charles Paillard, Laurent Bellaiche
Density functional theory calculations are conducted to understand and reveal the origin of the complex shear strain morphology and of the polar Moiré topological pattern recently…
Size-effects on shift-current in layered CuInPS
Francesco Delodovici, Brahim Dkhil, Charles Paillard
Two-dimensional ferroelectrics have recently emerged as a promising avenue for next-generation optoelectronic and photovoltaic devices. Due to the intrinsic absence of inversion sy…
Electro-optic effects in some sliding ferroelectrics
Xueqing Wan, Zhenlong Zhang, Charles Paillard +4
Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose u…
Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
Peng Chen, Dawei Wang, Alejandro Mercado Tejerina +4
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-…
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…
Photoinduced phase transitions and lattice deformation in 2D NbOX (X=Cl, Br, I)
Carmel Dansou, Charles Paillard, Laurent Bellaiche
We present a comprehensive investigation of light-induced phase transitions and strain in two-dimensional NbOX (X = Cl, Br, I) using first-principles calculations. In particu…
Photogalvanic Shift Currents in BiFeO3 --LaFeO3 Superlattices
Francesco Delodovici, Charles Paillard
Designing materials with controlled photovoltaic response may lead to improved solar cells or photosensors. In this regard, ferroelectric superlattices have emerged as a rich platf…
Giant electro-optic and elasto-optic effects in ferroelectric NbOI
Zhenlong Zhang, Xuehan Di, Charles Paillard +2
First-principles calculations are performed to investigate the electro-optic (EO) and elasto-optic effects of the three-dimensional (bulk) and two-dimensional (monolayer) ferroelec…
Tuning photostriction in (PbTiO)/(SrTiO) superlattices via chemical composition: An study
Carmel Dansou, Charles Paillard, Laurent Bellaiche
Light-induced mechanical deformations in single-domain (PbTiO)/(SrTiO) superlattices were simulated using first-principle calculations. By varying the chemi…
Tailoring photostriction via superlattices engineering
Carmel Dansou, Charles Paillard, Laurent Bellaiche
We report systematic first-principles investigation of light-induced mechanical deformations in monodomain (PbTiO)/(SrTiO) superlattices (). We revea…
Strain-induced bent domains in ferroelectric nitrides
Zhijun Jiang, Zhenlong Zhang, Charles Paillard +2
Ferroelectric nitrides have emerged as promising semiconductor materials for modern electronics. However, their domain structures and associated properties are basically unknown, d…
Sub-millisecond electric field sensing with an individual rare-earth doped ferroelectric nanocrystal
Athulya Muraleedharan, Jingye Zou, Maxime Vallet +5
Understanding the dynamics of electrical signals within neuronal assemblies is crucial to unraveling complex brain function. Despite recent advances in employing optically active n…
Electro-optic properties from ab initio calculations in two-dimensional materials
Zhijun Jiang, Hongjun Xiang, Laurent Bellaiche +1
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO pr…
Ferroelectric texture of individual barium titanate nanocrystals
Athulya Muraleedharan, Kevin Co, Maxime Vallet +8
Ferroelectric materials display exotic polarization textures at the nanoscale that could be used to improve the energetic efficiency of electronic components. The vast majority of…
Superorders and acoustic modes folding in BiFeO/LaFeO superlattices
R. Gu, R. Xu, F. Delodovici +18
Superlattices are materials created by the alternating growth of two chemically different materials. The direct consequence of creating a superlattice is the folding of the Brillou…
Oxygen tilt-driven polar super-orders in BiFeO3-based superlattices
Ran Xu, Francesco Delodovici, Brahim Dkhil +1
Ferroelectric-dielectric superlattices have attracted renewed interest for their ability to frustrate the polar order, leading to the emergence of exotic polar textures. The electr…
Magnetoelastic standing waves induced in UO by microsecond magnetic field pulses
Rico Schönemann, George Rodriguez, Dwight Rickel +9
Magnetoelastic measurements in the piezomagnetic antiferromagnet UO were performed via the fiber Bragg grating method in magnetic fields up to generated by…
Linear versus nonlinear electro-optic effects in materials
Zhijun Jiang, Charles Paillard, Hongjun Xiang +1
Two schemes are proposed to compute the nonlinear electro-optic (EO) tensor for the first time. In the first scheme, we compute the linear EO tensor of the structure under a finite…
Effect of the polar distortion on the thermoelectric properties of GeTe
Aida Sheibani, Charles Paillard, Abhyian Pandit +3
First principle calculations are performed to investigate the effect of polar order strength on the thermoelectric (TE) properties of GeTe alloy in its rhombohedral structure. The…