Discovery of stable skyrmionic state in ferroelectric nanocomposites.

Non-coplanar swirling field textures, or skyrmions, are now widely recognized as objects of both fundamental interest and technological relevance. So far, skyrmions were amply investigated in magnets, where due to the presence of chiral interactions, these topological objects were found to be intrinsically stabilized. Ferroelectrics on the other hand, lacking such chiral interactions, were somewhat left aside in this quest.

First-principles-based effective Hamiltonian simulations of bulks and films made of lead-free Ba(Zr,Ti)O3 relaxor ferroelectrics.

A review of the recent development and application of a first-principles-derived effective Hamiltonian technique to the study of lead-free Ba(Zr,Ti)O3 (BZT) relaxor ferroelectrics is provided. In addition to the computation and analysis of macroscopic properties (such as different types of dielectric responses and electric polarization) and their connections to previous published works, particular emphasis is given to microscopic insights arising from this atomistic technique. These include (i) the numerically-found determination of the physical origin of the relaxor behavior in BZT; and (ii) the prediction of polar nanoregions and the evolution of their morphology as a response to temperature, electric fields and epitaxial misfit strain.

Predicting a ferrimagnetic phase of Zn(2)FeOsO(6) with strong magnetoelectric coupling.

Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of practical interest for the development of novel memory devices that allow for electrical writing and nondestructive magnetic readout operation. The great challenge is to create room temperature multiferroic materials with strongly coupled ferroelectric and ferromagnetic (or ferrimagnetic) orderings. BiFeO_{3} is the most heavily investigated single-phase multiferroic to date due to the coexistence of its magnetic order and ferroelectric order at room temperature.

Giant Negative Electrocaloric Effect in Antiferroelectric La-Doped Pb(ZrTi)O3 Thin Films Near Room Temperature.

Antiferroelectric thin films are demonstrated as a new class of giant electrocaloric materials that exhibit a negative electrocaloric response of about -5 K near room temperature. The giant negative electrocaloric effect may open up a new paradigm for light, compact, reliable, and high-efficiency refrigeration devices.

Electronic properties of electrical vortices in ferroelectric nanocomposites from large-scale ab initio computations.

An original ab initio procedure is developed and applied to a ferroelectric nanocomposite, in order to reveal the effect of electrical vortices on electronic properties. Such procedure involves the combination of two large-scale numerical schemes, namely, the effective Hamiltonian (to incorporate ionic degrees of freedom) and the linear-scaling three-dimensional fragment method (to treat electronic degrees of freedom). The use of such procedure sheds some light into the origin of the recently observed current that is activated at rather low voltages in systems possessing electrical vortices.

Properties of epitaxial films made of relaxor ferroelectrics.

Finite-temperature properties of epitaxial films made of Ba(Zr,Ti)O3 relaxor ferroelectrics are determined as a function of misfit strain, via the use of a first-principles-based effective Hamiltonian. These films are macroscopically paraelectric at any temperature, for any strain ranging between ≃-3% and ≃+3%. However, original temperature-versus-misfit strain phase diagrams are obtained for the Burns temperature (Tb) and for the critical temperatures (Tm,z and Tm,IP) at which the out-of-plane and in-plane dielectric response peak, respectively, which allow the identification of three different regions.

Effect of central mode on the dielectric tunability of ferroelectrics near room temperature: a first-principle-based study.

First-principles-based effective Hamiltonian molecular dynamics simulations are performed to investigate GHz-THz dynamical properties of bulk and epitaxially strained film made of SrTiO3 near room temperature. Our simulations confirm the huge dielectric tunability recently observed in films. Moreover, universal phenomenological laws, with bulk-like parameters, are found to describe reasonably well the dielectric tunability-versus-dc electric field curves in both systems at low and high electric fields, except for the sole case of the STO film in the low-field regime.

Field-induced percolation of polar nanoregions in relaxor ferroelectrics.

A first-principles-based effective Hamiltonian is used to investigate low-temperature properties of Ba(Zr,Ti)O(3) relaxor ferroelectrics under an increasing dc electric field. This system progressively develops an electric polarization that is highly nonlinear with the dc field. This development leads to a maximum of the static dielectric response at a critical field, E(th), and involves four different field regimes.

Understanding and revisiting properties of EuTiO3 bulk material and films from first principles.

Ab initio computations are performed to investigate properties of bulk material and epitaxial films made of EuTiO3 (ETO). A whole family of nanoscale twinned phases, that present complex oxygen octahedra tilting (OOT) and unusual antiferroelectricity, is found to be degenerate in energy with simpler phases (all possessing typical OOT) in bulk ETO. Such degeneracy provides a successful explanation of recently observed anomalous phenomena.

Novel complex phenomena in ferroelectric nanocomposites.

A first-principles-based effective Hamiltonian is used to investigate finite-temperature properties of ferroelectric nanocomposites made of periodic arrays of ferroelectric nanowires embedded in a matrix formed by another ferroelectric material. Novel transitions and features related to flux-closure configurations are found. Examples include (i) a vortex core transition, that is characterized by the change of the vortex cores from being axisymmetric to exhibiting a 'broken symmetry'; (ii) translational mode of the vortex cores; (iii) striking zigzag dipolar chains along the vortex core axis; and (iv) phase-locking of ferroelectric vortices accompanied by ferroelectric antivortices.

Magnetic cycloid of BiFeO3 from atomistic simulations.

An effective Hamiltonian is developed to investigate the magnetic cycloid of the BiFeO3 (BFO) multiferroic. This approach reproduces many complex features of this cycloid, such as its plane of rotation containing the polarization and the newly discovered spin density waves resulting from the canting of magnetic dipoles out of this cycloidal plane. It also suggests that the energetic origin of the cycloid can be thought of in terms of the converse spin-current model, and reveals the mechanisms responsible for the spin density waves.

A simple law governing coupled magnetic orders in perovskites.

An energetic expression containing four different macroscopic terms is proposed to explain and understand coupled magnetic orders (and the directions of the simultaneously occurring ferromagnetic and/or antiferromagnetic vectors) in terms of anti-phase and/or in-phase tilting of oxygen octahedra in magnetic and multiferroic perovskites. This expression is derived from a suggested simple microscopic formula, and has its roots in the Dzyaloshinsky-Moriya interaction. Comparison with data available in the literature and with first-principles calculations we conduct here confirms the validity of such a simple and general law for any tested structural paraelectric and even ferroelectric phase, and for any chosen direction of any selected primary magnetic vector.

Prediction of the magnetotoroidic effect from atomistic simulations.

An effective Hamiltonian technique is used to investigate the effect of applying curled electric fields on physical properties of stress-free BiFeO(3) dots being under open-circuit electrical boundary conditions. It is discovered that such fields can lead to a control of not only the magnitude but also the direction of the magnetization. Such control originates from the field-induced transformation or switching of electrical vortices and their couplings with oxygen octahedral tilts and magnetic dipoles.