Related papers: High pressure ferroelectric-like semi-metallic sta…
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the…
In order to establish the correlation between the magnetoelectric coupling and magnetic instability, we have studied the structural, magnetic, and ferroelectric properties of \textit{x}BaTiO${_3}$-(1-\textit{x})BiCoO${_3}$ as a function of…
We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…
The dielectric properties of tantalum doped BaTi0.85Zr0.15O3 were investigated. The conventional solid state reaction method was used to make the ceramic samples. The composition was close to the pinch point of the three structure phase…
Based on detailed first-principles calculations, we investigate the tetragonal-to-hexagonal phase transition in Fe-doped BaTiO$_3$. Total energy calculations confirm a crossover from the tetragonal to hexagonal phases around 4\% Fe, in…
Our first-principles computations show that the ground state of PbTiO$_3$ under hydrostatic pressure transforms discontinuously from $P4mm$ to $R3c$ at 9 GPa. Spontaneous polarization decreases with increasing pressure so that the $R3c$…
The structural phase transition in hexagonal BaMnO$_3$ occurring at $T_c$=130 K was studied in ceramic samples using electron and X-ray diffraction, second harmonic generation as well as by dielectric and lattice dynamic spectroscopies. The…
Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…
We report our first-principles investigations on three polytypes of BaTiO3 (BTO): a paraelectric phase with cubic Pm-3m structure and two ferroelectric (FE) phases with tetragonal P4mm and rhombohedral R3m structures. We compared the…
Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
The ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^1A_{1g}$ and the degenerate $^1T_{1u}$ symmetry states through the nuclear…
The structural transformation of multiferroic EuTiO$_3$ has been intensively investigated by synchrotron x-ray diffraction at pressures up to 50.3 GPa and temperatures from 50 to 500 K. An antiferrodistortive phase transition from cubic…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
This work involves the local structural investigation of the samples using Extended X-ray Absorption Spectra (EXAFS) analysis to investigate structural changes due to the Ca and Mn-modified BaTiO3. TEM investigation of the crystal structure…
BaBiO$_3$ is a mixed-valence perovskite which escapes the metallic state through a Bi valence (and Bi-O bond) disproportionation or CDW distortion, resulting in a semiconductor with a gap of 0.8 eV at zero pressure. The evolution of…
Sm-doped BiFeO3 compacted powders with composition across the morphotropic phase boundary region were prepared by sol-gel method. Crystal structure, morphology and magnetic state of the compounds were analyzed as a function of dopant…