Related papers: A Theory for Diffusionless Structural Phase Transi…
The higher-order Landau-Devonshire theory for BaTiO3 is proposed. The structural stabilities of some Landau potentials proposed for the phenomenology of BaTiO3 until now are discussed in the framework of the singularity theory. We confirm…
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…
The structural transition at about 1000 {\deg}C, from the hexagonal to the orthorhombic phase of LuFeO3, has been investigated in thin films of LuFeO3. Separation of the two structural phases of LuFeO3 occurs on a length scale of…
Piezoelectric and ferroelectric ceramics with a high Curie temperature (Tc) have attracted a growing attention owning to their applications under severe environments. In this work, phase structure, dielectric, ferroelectric and…
The topological theory of phase transitions was proposed on the basis of different arguments, the most important of which are: a direct evidence of the relation between topology and phase transitions for some exactly solvable models; an…
A detailed investigation using variable temperature powder neutron diffraction demonstrates that BiFeO3 undergoes a phase transition from the ferroelectric alpha phase (rhombohedral, R3c) to a paraelectric beta phase (orthorhombic, Pbnm)…
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS$_3$ is the most studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
In the archetypal antiferroelectric PbZrO3, antiparallel electric dipoles cancel each other, resulting in zero spontaneous polarisation at the macroscopic level. Yet in actual hysteresis loops, the cancellation is rarely perfect and some…
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when…
We report X-ray diffraction and magnetic susceptibility studies of the structural phase transition in $\alpha$-RuCl$_{3}$. By utilizing a single crystal sample with predominantly single twin domain, we show that $\alpha$-RuCl$_{3}$ goes…
We investigated the temperature dependence of the superlattice intensity and thermal diffuse scattering intensity of BaAl2O4, which has a network structure with corner-sharing AlO4 tetrahedra, via synchrotron X-ray diffraction experiments.…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…
Materials tuned to the neighbourhood of a zero temperature phase transition often show the emergence of novel quantum phenomena. Much of the effort to study these new effects, like the breakdown of the conventional Fermi-liquid theory of…
Most transition-metal trihalides are dimorphic. The representative chromium-based triad, CrCl3, CrBr3, CrI3, is characterized by the low-temperature phase adopting the trigonal BiI3 type while the structure of the high-temperature phase is…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…