Related papers: Novel Transformations of PbTiO3 with Pressure and …
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
The very recent claim on the discovery of ambient-pressure room-temperature superconductivity in modified lead-apatite has immediately excited sensational attention in the entire society, which is fabricated by sintering lanarkite (Pb2SO5)…
We investigate the cubic to tetragonal phase transition in the pressure-temperature phase diagram of strontium titanate SrTiO3 (STO) by means of Raman spectroscopy and X-ray diffraction on single crystal samples. X-ray diffraction…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
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…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…
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.…
The plastic deformation of Polybutylene terephthalate (PBT) is investigated at three temperatures (120$^\circ$C, 150$^\circ$C, 180$^\circ$C) representative of the span between glass transition, $T_g \approx 55^\circ$C and melting $T_m…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
This research investigates the structural, topological, electrical and optical properties of pulsed laser deposited polycrystalline BiFeO3 thin films on silicon and glass substrate at varying deposition temperatures ranging from 400 degC to…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
In this letter we obtain the finite-temperature structure of 180^o domain walls in PbTiO3 using a quasi-harmonic lattice dynamics approach. We obtain the temperature dependence of the atomic structure of domain walls from 0K up to room…
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
The electrocaloric properties of BaTiO$_3$-based lead-free ferroelectric materials have been widely investigated. One approach to achieving a large electrocaloric response is to exploit the substantial polarization change associated with…
The growth of atomically-flat thin films of ferroelectric PbTiO3 on SrTiO3 substrates, using molecular beam epitaxy, is reported. The main issue in the growth of these materials is the high volatility of lead. This can be largely overcome…
The temperature ($T$) as a function of pressure ($P$) phase diagram is reported for the cubic Laves phase compound Au$_2$Pb, which was recently proposed to support linearly dispersing "topological" bands, together with conventional…