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The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
The evolution of tetragonality with thickness has been probed in epitaxial c-axis oriented PbTiO3 films with thicknesses ranging from 500 down to 24 Angstroms. High resolution x-ray pointed out a systematic decrease of the c-axis lattice…
Recent theoretical and experimental advances in quantum ferroelectrics suggest that ferroelectricity can also emerge in non-polar space group, highlighting the limitations of conventional polar space group criteria in identifying…
We investigate the strain dependence of the ferroelectric polarization and the structure of the ferroelectric domain walls in the layered perovskite-related barium fluorides, BaMF$_4$ (M=Mg, Zn). The unusual "geometric ferroelectricity" in…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…
We present a first-principles study of electronic and magnetic properties of thin Co films on a BaTiO$_3$(001) single crystal. The crystalline structure of 1, 2, and 3 monolayer thick Co films was determined and served as input for…
Ferroelectric materials such as BaTiO3 exhibit spontaneous polarization that can be reoriented by an external electric field, forming the basis of various memory, actuator, and sensor applications. The polarization switching behavior,…
Electric field dependent mechanical properties of relaxor ferroelectric material Pb(Mn1/3Nb2/3)O3-PbTiO3 are investigated with the nanoindentation technique. Giant electric-field-tunable apparent elastic modulus (up to -39%), hardness (-9%…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Upon application of a uniform strain, internal sub-lattice shifts within the unit cell of a non-centrosymmetric dielectric crystal result in the appearance of a net dipole moment: a phenomenon well known as piezoelectricity. A macroscopic…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a variety of new materials have been introduced in recent years. A…
The switching polarization of a ferroelectric is a characterization of the current that flows due to changes in polarization when the system is switched between two states. Computation of this change in polarization in crystal systems has…
The properties of semiconductors and functional dielectrics are defined by their response in electric fields, which may be perturbed by defects and the strain they generate. In this work, we demonstrate how diffraction-based X-ray…
Ferroelectrics are of practical interest for non-volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional ferroelectrics into ultrathin memories have been frustrated…
BiFeO3 is a model multiferroic in which the ferroelectric polarization is coupled to ferroelastic lattice distortions, yet deterministic control of its domain structure remains limited by high switching fields and competing polarization…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
Flexoelectric effect is the coupling between strain, polarization and their gradients, which are prominent at the nanoscale. Although this effect is important to understand nanostructures, such as domain walls in ferroelectrics, its…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
In order to calculate the reflected EM fields at low amplitudes in iron and steel, more must be understood about the nature of long wavelength excitations in these metals. A bulk piece of iron is a very complex material with microstructure,…