5 papers
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…
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…
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…
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…
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…