Related papers: Prediction of Phase Transition in CaSiO$_3$ Perovs…
We present a study of the effect of very high pressure on the orthorhombic perovskite GdMnO3 by Raman spectroscopy and synchrotron x-ray diffraction up to 53.2 GPa. The experimental results yield a structural and insulator-to-metal phase…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
We investigate pressure-induced structural changes to the Peierls-type distorted low-temperature phase of the low-dimensional Sc$_3$CoC$_4$ as a possible origin of its pressure-enhanced superconductivity. By means of cryogenic high-pressure…
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
Perovskites like LaAlO3 (or SrTiO3) undergo displacive structural phase transitions from a cubic crystal to a trigonal (or tetragonal) structure. For many years, the critical exponents in both these types of transitions have been fitted to…
Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
Ultrasonic attenuation and phase velocity measurements have been carried out in the ferromagnetic perovskites La_{2/3}Ca_{1/3}MnO_3 and La_{2/3}Sr_{1/3}MnO_3. Data show that the transition at the Curie temperature, T_C, changes from first-…
We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN$_3$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive…
We report on the magnetic, resistive, and structural studies of perovskite La$_{1/3}$Sr$_{2/3}$CoO$_{3-\delta}$. By using the relation of synthesis temperature and oxygen partial pressure to oxygen stoichiometry obtained from…
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic…
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…
A correlation between structure and vibrational properties related to a ferroelectric to paraelectric phase transition in perovskite Pb(1-x)(Na0.5Sm0.5)xTiO3 (PNST - x) polycrystalline powders is discussed. Substitution leads to reduction…
By performing spatially resolved Raman and photoluminescence spectroscopy with varying excitation wavelength, density, and data acquisition parameters, we have achieved a unified understanding towards the spectroscopy signatures of the…
In this work, theoretical investigation of cubic Pm-3m phase RbGeO3 germanate perovskite using plain wave basis, density function theory (DFT) is conducted. DFT modelling calculations, clearly shows that this perovskite exhibits…