101 citations · 139 across the 5 of their papers we have counts for
5 papers
Macroscopic polarization from nonlinear gradient couplings
Massimiliano Stengel
We show that a lattice mode of arbitrary symmetry induces a well-defined macroscopic polarization at first order in the momentum and second order in the amplitude. We identify a sy…
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…
Lattice-mediated bulk flexoelectricity from first principles
Miquel Royo, Massimiliano Stengel
We present the derivation and code implementation of a first-principles methodology to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. The approach i…
First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3
Jorge Iniguez, Massimiliano Stengel, Sergey Prosandeev +1
We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that…