70 citations · 187 across the 12 of their papers we have counts for
12 papers · 1 filter
Chirality Cannot Be Ferroic in Enantiomorphic Space-Groups
F. Gómez-Ortiz, S. Mamoudou Taganga, E. E. McCabe +2
With growing interest in structural chirality in periodic solids, it has been suggested that chirality might constitute a new ferroic order parameter. In this work, we demonstrate,…
AI-Driven Expansion and Application of the Alexandria Database
Théo Cavignac, Jonathan Schmidt, Pierre-Paul De Breuck +9
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stabili…
Structural Chirality and Natural Optical Activity across the -to- Phase Transition in SiO and AlPO from first-principles
F. Gómez-Ortiz, A. Zabalo, A. M. Glazer +3
Natural optical activity (NOA), the ability of a material to rotate the plane of polarized light, has traditionally been associated with structural chirality. However, this relatio…
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…
Handedness selection and hysteresis of chiral orders in crystals
Mauro Fava, Aldo H. Romero, Eric Bousquet
A phase transition can drive the spontaneous emergence of chiral orders in crystals below a critical temperature. However, selecting either a right- or a left-handed phase with the…
Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions
Fernando Gómez-Ortiz, Aldo H. Romero, Eric Bousquet
We present an algorithm that integrates pseudosymmetry search with first-principles calculations to systematically identify achiral parent structures and establish potential chiral…
Structural chirality and related properties in the periodic inorganic solids: Review and perspectives
Eric Bousquet, Mauro Fava, Zachary Romestan +3
Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequenc…
A phonon-driven mechanism for an emergent and reversible chirality in crystals
Mauro Fava, Emma McCabe, Aldo H. Romero +1
We demonstrate through first-principles calculations applied to the KNiO crystal that a structural phase transition from an achiral to a chiral phase can be mediated by…
Ferroelectricity and chirality in the PbGeO crystal
Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero +1
We study from first-principles calculations the ferroelectric structural phase transition of PbGeO crystal. The calculations of phonons and Born effective charges of…
Strain engineering multiferroism in Pnma NaMnF3 fluoroperovskite
A. C. Garcia-Castro, A. H. Romero, E. Bousquet
In this study we show from first principles calculations the possibility to induce multiferroic and magnetoelectric functional properties in the Pnma NaMnF3 fluoroperovskite by mea…
First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
A. C. Garcia-Castro, A. H. Romero, E. Bousquet
We performed a first-principles study of the structural, vibrational, electronic and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes…
Geometric Ferroelectricity in Fluoro-Perovskites
A. C. Garcia-Castro, N. A. Spaldin, A. H. Romero +1
We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskite…