42 citations · 89 across the 8 of their papers we have counts for
8 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 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…
Static Born charges and quantum capacitance in metals and doped semiconductors
Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
Born dynamical charges () play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic ("clean") regime…
Ensemble Density-Functional Perturbation Theory: Spatial Dispersion in Metals
Asier Zabalo, Massimiliano Stengel
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals…
Natural optical activity from density-functional perturbation theory
Asier Zabalo, Massimiliano Stengel
We present an accurate and computationally efficient first-principles methodology to calculate the natural optical activity. Our approach is based on the long-wave density-function…
Rotational factors and Lorentz forces of molecules and solids from density-functional perturbation theory
Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic factors. We develop an efficient first-p…
Switching a polar metal via strain gradients
Asier Zabalo, Massimiliano Stengel
Although rare, spontaneous breakdown of inversion symmetry sometimes occurs in a material which is metallic: these are commonly known as polar metals or ferroelectric metals. Their…