Related papers: Polarization Rotation, Switching and E-T phase dia…
The switching of electric polarization induced by electric fields -a fundamental functionality of ferroelectrics- is closely associated with the motions of the domain walls that separate regions with distinct polarization directions.…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
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…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
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…
Ferroelectricity in BaTiO3 was observed nearly eighty years ago, but the mechanism underlying its ferroelectric-paraelectric phase transition remains elusive. The order-disorder transition has been recognized as playing a critical role,…
The rotational instability of the electric polarization P during phase transformations between ferroelectric phases is of great practical interest, since it may be accompanied by extremely large values of the piezoelectric coefficient, and…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…
Using the previously developed model we explore the processes of polarization rotation in antiferroelectric crystals of squaric acid by the electric fields directed arbitrarily within the $ac$ plane. Except for some particular directions of…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
The direction of ferroelectric polarization is prescribed by the symmetry of the crystal structure. Therefore, rotation of the polarization direction is largely limited, despite the opportunity it offers in understanding important…
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,…
In this article we review and discuss a mechanism for coupling between electric polarization and magnetization that can ultimately lead to electric-field switchable magnetization. The basic idea is that a ferroelectric distortion in an…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…
Understanding the polarization switching mechanisms at play in ferroelectric materials is crucial for their exploitation in electronic devices. The conventional centrosymmetric reference structure-based mechanism which accounts for…
We have investigated the out-of-plane lattice relaxation related to the ferroelectric transitions in epitaxial BaTiO$_3$ (BTO) films using synchrotron X-ray diffraction. Under either compressive strain or tensile strain, there is evidence…
Antiferroelectrics have been recently sparking interest due to their potential use in energy storage and electrocaloric cooling. Their main distinctive feature is antiferroelectric switching, i.e. the possibility to induce a phase…
We find that in BaTiO$_3$ the phonon angular momentum is dominantly pointing in directions perpendicular to the electrical polarization. Therefore, external electric field in ferroelectric BaTiO$_3$ does not control only the direction of…