28 citations · 94 across the 11 of their papers we have counts for
12 papers
First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction
Xu He, Álvaro Adrián Carrasco Álvarez, Gian-Marco Rignanese +3
We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localiz…
Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principles
Asier Zabalo, Massimiliano Stengel, Eric Bousquet
We present a first-principles study of the natural optical activity of the gyroelectric PbGeO crystal, explicitly accounting for spin-orbit coupling (SOC) effects. W…
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…
Structural chirality measurements and computation of handedness in periodic solids
Fernando Gómez-Ortiz, Mauro Fava, Emma E. McCabe +2
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff d…
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…
Pressure-induced insulator-metal transition in EuMnO3
R. Qiu, E. Bousquet, A. Cano
We study the influence of external pressure on the electronic and magnetic structure of EuMnO3 from first-principles calculations. We find a pressure-induced insulator-metal transi…
Spin-texture induced by oxygen vacancies in Strontium perovskites (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3
A. C. Garcia-Castro, M. G. Vergniory, E. Bousquet +1
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the f…
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…