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6 papers · 2 filters
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…
Characteristic ferroelectric domains and their dynamic behavior in ordered Pb(ScNb)O
Hiroshi Nakajima, Satoshi Hiroi, Hirofumi Tsukasaki +5
Pb-based perovskites with multiple cations are fascinating materials showing various phenomena such as high piezoelectric, electromechanical, and relaxor properties. While chemical…
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-…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
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…