Related papers: Atomistic Description for Temperature-Driven Phase…
The various approximations used in the construction of a first-principles effective Hamiltonian for BaTiO3, and their effects on the calculated transition temperatures, are discussed. An effective Hamiltonian for BaTiO3 is constructed not…
Recent years have witnessed considerable work on the development of lead-free piezoelectric ceramic materials and their structure-property correlations. The development of piezo response is a strong function of phase evolution in these…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
The perovskite BaBiO$_3$ crystallizes in a cubic structure and undergoes structural transitions toward lower symmetry phases upon cooling. The two low-temperature monoclinic phases are insulating, and the origin of this unexpected…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…
Ferroelectric materials play a crucial role in a broad range of technologies due to their unique properties that are deeply connected to the pattern and behavior of their ferroelectric (FE) domains. Chief among them, barium titanate…
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures…
Strontium titanate is a low-temperature, non-Bardeen-Cooper-Schrieffer superconductor that superconducts to carrier concentrations lower than in any other system and exhibits avoided ferroelectricity at low temperatures. Neither the…
We have used an effective model of ferroelectric PbTiO$_{3}$, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature $T_{\rm…
Ferroelectricity in BaTiO3 was observed nearly eighty years ago, but the mechanism underlying its ferroelectric-paraelectric phase transition remains elusive. The order-disorder transition has been recognized as playing a critical role,…
Up to now the crystallographic structure of the magnetoelectric perovskite EuTiO3 was considered to remain cubic down to low temperature. Here we present high resolution synchrotron X-ray powder diffraction data showing the existence of a…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
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)…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
The experimental data on the thermal properties of the nanostructured perovskite ferroelectrics are presented and analysed. The ability of the modified 3w method for specific heat measurements is discussed and illustrated by the thermal…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
In the paper, the description of the dielectric and ferroelectric properties of BaTiO_3 single crystals using Landau thermodynamic potential is addressed. Our results suggest that when using the sixth-power free energy expansion of the…