Related papers: First-principles theory of flexoelectricity
Dielectric nano-swithes made of the materials that exhibit piezoelectric and/or flexoelectric properties with significant electro-mechanical coupling are considered. In this case, a nonuniform strain field may locally break inversion…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
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…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
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…
Living tissues experience various external forces on cells, influencing their behaviour, physiology, shape, gene expression, and destiny through interactions with their environment. Despite much research done in this area, challenges remain…
The structural, dielectric, dynamical, elastic, piezoelectric and nonlinear optical (second-order susceptibility and Pockels tensors) properties of Bi2$WO6 in its P2_1ab ferroelectric ground state are determined using density functional…
Piezoresponse force microscopy (PFM) has been extensively utilized as a versatile and an indispensable tool to understand and analyze nanoscale ferro- /piezoelectric properties by detecting the local electromechanical response on a sample…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
We describe the occurence and properties of liquid crystal phases showing two dimensional splay and bend distortions which are stabilised by flexoelectric interactions. These phases are characterised by regions of locally double splayed…
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…
A key to optimizing the growth of the new single-crystal relaxor ferroelectrics is resolving basic questions concerning their structural properties and energetics. We report on initial first-principles total energy and force calculations,…
We present a general theory of electric field effects in liquid crystals where the dielectric tensor depends on the orientation order. As applications, we examine (i) the director fluctuations in nematic states in electric field for…
In this work we analyze the finite-size effects on the structural properties and on the polarization of the rhombohedral phase of HfO$_2$ subjected to a biaxial compressive strain. We show how the presence of surface charges affects the…
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and…
We show that the piezoelectric effect that describes the emergence of an electric field in response to a crystal deformation in III-V semiconductors such as GaAs and InAs has strong contributions from second-order effects that have been…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
The influence of the flexoelectric and rotostriction coupling on the phase diagrams of ferroelastic-quantum paraelectric SrTiO3 films was studied using Landau-Ginzburg-Devonshire (LGD) theory. The phase diagrams in coordinates temperature -…
We present a first-principles theory for plug-free dense granular flow. This is done by coarse-graining directly the microscopic dynamics and deriving an explicit relation between the macroscopic stress and strain rate tensors. The newly…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…