Related papers: First-principles theory and calculation of flexoel…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…
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 is based on our recent analytical long-wavelength extension…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The theories of flexoelectricity and that of nonlocal elasticity are closely related, and are often considered together when modeling strain-gradient effects in solids. Here I show, based on a first-principles lattice-dynamical analysis,…
We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density.…