449 citations · 3.2k across the 60 of their papers we have counts for
61 papers
Theory of phonon-magnon hybridization and angular momentum in CrI and CrBr
Maxime Mignolet, Miquel Royo, Massimiliano Stengel +1
In magnetic materials angular momentum can be mediated by different carriers, including electrons, magnons, and phonons. The magnons can interact with circularly polarized phonons…
Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
Massimiliano Stengel, Miquel Royo, Emilio Artacho
We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule, thereby generali…
Dynamical response of noncollinear spin systems at constrained magnetic moments
Miquel Royo, Massimiliano Stengel
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin exc…
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…
Adiabatic dynamics of coupled spins and phonons in magnetic insulators
Shang Ren, John Bonini, Massimiliano Stengel +2
In conventional \textit{ab initio} methodologies, phonons are calculated by solving equations of motion involving static interatomic force constants and atomic masses. The Born-Opp…
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…
In-plane flexoelectricity in two-dimensional crystals
Matteo Springolo, Miquel Royo, Massimiliano Stengel
We predict a large in-plane polarization response to bending in a broad class of trigonal two-dimensional crystals. We define and compute the relevant flexoelectric coefficients fr…
Frequency splitting of chiral phonons from broken time reversal symmetry in CrI
John Bonini, Shang Ren, David Vanderbilt +3
Conventional approaches for lattice dynamics based on static interatomic forces do not fully account for the effects of time-reversal-symmetry breaking in magnetic systems. Recent…
Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
Samuel Poncé, Miquel Royo, Massimiliano Stengel +2
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors.…
Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
Samuel Poncé, Miquel Royo, Marco Gibertini +2
Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By…
Convert widespread paraelectric perovskite to ferroelectrics
Hongwei Wang, Fujie Tang, Massimiliano Stengel +4
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non…
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…
Tilt-driven antiferroelectricity in PbZrO
Konstantin Shapovalov, Massimiliano Stengel
Antiferroelectricity is a state of matter that has so far eluded a clear-cut definition. Even in the best-known material realization, PbZrO, the physical nature of the driving…
Curved Magnetism in CrI
Alexander Edström, Danila Amoroso, Silvia Picozzi +2
Curved magnets attract considerable interest for their unusually rich phase diagram, often encompassing exotic (e.g., topological or chiral) spin states. Micromagnetic simulations…
On the possibility that PbZrO not be antiferroelectric
Hugo Aramberri, Claudio Cazorla, Massimiliano Stengel +1
Lead zirconate (PbZrO) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a parti…
Nonadiabatic Born effective charges in metals and the Drude weight
Cyrus E. Dreyer, Sinisa Coh, Massimiliano Stengel
In insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight…
Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
Miquel Royo, Massimiliano Stengel
We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kerne…
Controlling ferroelectric hysteresis offsets in PbTiO based superlattices
Simon Divilov, Hsiang-Chun Hsing, Mohammed Humed Yusuf +9
Ferroelectric materials are characterized by degenerate ground states with multiple polarization directions. In a ferroelectric capacitor this should manifest as equally favourable…
Direct and converse flexoelectricity in two-dimensional materials
Matteo Springolo, Miquel Royo, Massimiliano Stengel
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. I…
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…
Ferroelectric 180 degree walls are mechanically softer than the domains they separate
Christina Stefani, Louis Ponet, Konstantin Shapovalov +7
Domain walls are functionally different from the domains they separate, but little is known about their mechanical properties. Using scanning probe microscopy, we have measured the…
Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics
Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispe…