The piezoelectric properties of tetragonal BaTiO(3) crystals with a very high density of 90 degrees twin domain boundaries are analyzed in the framework of the Ginzburg-Landau-Devonshire theory. Computer simulations predict a considerable enhancement of piezoelectric coefficients for domain thicknesses below 50 nm. This enhancement is much larger than the effect of the domain wall broadening mechanism of Rao and Wang (2007 Appl. Phys. Lett. 90 041915), but it is still a too weak effect to explain the domain density enhancement observed in the experiments of Wada and Tsurumi (2004 Br. Ceram. Trans. 103 93). The phenomenon observed here should nevertheless manifest in materials with nanoscopic domains, such as relaxor ferroelectrics and artificial ferroelectric nanostructures.

The 212 species of the structural phase transitions with a macroscopic symmetry breaking are inspected with respect to the occurrence of the ferroaxial order parameter, the electric toroidal moment. In total, 124 ferroaxial species are found, some of them being also fully ferroelectric (62) or fully ferroelastic ones (61). This ensures a possibility of electrical or mechanical switching of ferroaxial domains. Moreover, there are 12 ferroaxial species that are neither ferroelectric nor ferroelastic. For each species, we have also explicitly worked out a canonical form for a set of representative equilibrium property tensors of polar and axial nature in both high-symmetry and low-symmetry phases. This information was gathered into the set of 212 mutually different symbolic matrices, expressing graphically the presence of nonzero independent tensorial components and the symmetry-imposed links between them, for both phases simultaneously. Symmetry analysis reveals the ferroaxiality in several currently debated materials, such as VO_{2}, LuFe_{2}O_{4}, and URu_{2}Si_{2}.

Fano resonance is a phenomenon in which a discrete state interferes with a continuum of states and has been observed in many areas of science. Here, we report on the prediction of a Fano resonance in ferroelectric relaxors, whose properties are poorly understood: an ab initio molecular dynamic scheme reveals such resonance between the bare optical phonon mode of the Zr sublattice (the discrete state) and the bare optical phonon mode of the Ti sublattice (the continuum of states) in disordered lead-free Ba(Zr,Ti)O 3 . The microscopic origins of the discrete state and continuum of states are discussed in the context of relaxor properties. Furthermore, our simulations suggest that the T* characteristic temperature of relaxor is related to a hardening of the vibrational frequencies associated with fluctuation of the Ti sublattice. Finally, a terahertz relaxation mode reflecting reorientations of Ti dipoles and showing a thermally activated behaviour is predicted, in agreement with previous experiments.

Local-probe imaging of the ferroelectric domain structure and auxiliary bulk pyroelectric measurements were conducted at low temperatures with the aim to clarify the essential aspects of the orbitally driven phase transition in GaMo 4 S 8 , a lacunar spinel crystal that can be viewed as a spin-hole analogue of its GaV 4 S 8 counterpart. We employed multiple scanning probe techniques combined with symmetry and mechanical compatibility analysis to uncover the hierarchical domain structures, developing on the 10-100 nm scale. The identified domain architecture involves a plethora of ferroelectric domain boundaries and junctions, including primary and secondary domain walls in both electrically neutral and charged configurations, and topological line defects transforming neutral secondary walls into two oppositely charged ones.

Ferroelectric materials exhibit the largest dielectric permittivities and piezoelectric responses in nature, making them invaluable in applications from supercapacitors or sensors to actuators or electromechanical transducers. The origin of this behavior is their proximity to phase transitions. However, the largest possible responses are most often not utilized due to the impracticality of using temperature as a control parameter and to operate at phase transitions. This has motivated the design of solid solutions with morphotropic phase boundaries between different polar phases that are tuned by composition and that are weakly dependent on temperature. Thus far, the best piezoelectrics have been achieved in materials with intermediate (bridging or adaptive) phases. But so far, complex chemistry or an intricate microstructure has been required to achieve temperature-independent phase-transition boundaries. Here, we report such a temperature-independent bridging state in thin films of chemically simple BaTiO 3 . A coexistence among tetragonal, orthorhombic, and their bridging low-symmetry phases are shown to induce continuous vertical polarization rotation, which recreates a smear in-transition state and leads to a giant temperature-independent dielectric response. The current material contains a ferroelectric state that is distinct from those at morphotropic phase boundaries and cannot be considered as ferroelectric crystals. We believe that other materials can be engineered in a similar way to contain a ferroelectric state with gradual change of structure, forming a class of transitional ferroelectrics. Similar mechanisms could be utilized in other materials to design low-power ferroelectrics, piezoelectrics, dielectrics, or shape-memory alloys, as well as efficient electro-and magnetocalorics.

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Pair distribution function analysis of neutron-scattering data and of ab initio molecular dynamics results have been employed to study short-range structural correlations and their temperature dependence in a heavily disordered dielectric material Sr x Ba 1−x Nb 2 O 6 (x = 0.35, 0.5, and 0.61). Intrinsic disorder caused by a partial occupation of the cationic sites by differently sized Sr and Ba atoms and their vacancies introduces important local strains to the structure and directly influences the Nb-O 6 octahedra tilting. The resulting complex system of tilts is found to be both temperature and Sr-doping sensitive with the biggest tilt magnitudes reached at low temperatures and high strontium contents, where ferroelectric relaxor behavior appears. We find evidence for two Nb-O 6 subsystems with different variations of niobium-oxygen bond lengths, distinct dynamics, and disparate levels of deviation from macroscopic polarization direction. These findings establish a detailed picture of the local structure of Sr x Ba 1−x Nb 2 O 6 and provide a deeper insight into the origins of the materials dielectric properties.

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