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Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
Using molecular dynamics simulation, we study dipolar glass in crystals composed of slightly spheroidal, polar particles and spherical, apolar impurities between metal walls. We present physical pictures of ferroelectric glass, which have…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
We present a theoretical method for deriving the stress tensor and elastic response of ordered systems within a Ginzburg-Landau type density field theory in the linear regime. This is based on spatially coarse graining the microscopic…
We have measured the bending-induced polarization of Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals with compositions at the relaxor-ferroelectric phase boundary. The crystals display very large flexoelectricity, with flexocoupling coefficients an…
Nanoscale ferroelectric 2D materials offer unique opportunity to investigate curvature and strain effects on materials functionalities. Among these, CuInP2S6 (CIPS) has attracted tremendous research interest in recent years due to…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of…
Chemo-mechanical coupled systems have been a subject of interest for many decades now. Previous attempts to solve such models have mainly focused on elastic materials without taking into account the plastic deformation beyond yield, thus…
The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
Monitoring structural changes in ferroelectric thin films during electric field-induced polarization switching is important for a full microscopic understanding of the coupled motion of charges, atoms and domain walls. We combine standard…
We present a new finite deformation, dynamic finite element model that incorporates surface tension to capture elastocapillary effects on the electromechanical deformation of dielectric elastomers. We demonstrate the significant effect that…
We verify whether the previously developed model of a KD2PO4 crystal, with the shear strain eps6 taken into account, is able to describe the longitudinal electric field E3 influence on the KH2PO4 family ferroelectrics. Major effects of the…
Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding,…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
It appeared worthwhile to us to present a state-of-the-art look at the field of ferroelectrics. We are certainly not attempting to provide a complete review of all aspects of the field of ferroelectrics over the last years but we wish to…
The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…
A first-principles-derived approach is developed to study the effects of uncompensated depolarizing electric fields on the properties of Pb(Zr,Ti)O$_3$ ultrathin films for different mechanical boundary conditions. A rich variety of…