相关论文: Understanding correlations in BaZrO3:Structure and…
The high-pressure phase stability of the metastable tetragonal zirconia is still under debate. The transition dynamics of shocked Y2O3 (3 mol%) stabilized tetragonal zirconia ceramics under laser-shock compression has been directly studied…
The perovskite-like ferroelectric system PbZr(1-x)Ti(x)O3 (PZT) has a nearly vertical morphotropic phase boundary (MPB) around x=0.45-0.50. Recent synchrotron x-ray powder diffraction measurements by Noheda et al. [Appl. Phys. Lett. 74,…
Perovskite BaSnO3 has an Sn s-orbital conduction band minimum, which makes it of interest as a transparent-conducting oxide parent compound but also contraindicates the ferroelectric instability characteristic of the related compound…
The structural, vibrational, and optical properties of Rb$_2$TeBr$_6$ have been investigated under high pressure using synchrotron X-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At…
Sodium niobate (NaNbO3) exhibits most complex sequence of structural phase transitions in perovskite family and therefore provides as excellent model system for understanding the mechanism of structural phase transitions. We report…
The crystal structures of the Sr1-xCaxRuO3 perovskites are investigated using both long range and local structural probes. High resolution synchrotron powder X-ray diffraction characterization at ambient temperature shows that the materials…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
We report the results of comprehensive study of the critical dynamics of the prototype perovskite antiferroelectric PbZrO$_3$. The combination of inelastic X-ray and diffuse X-ray scattering techniques and Brillouin light scattering was…
High-temperature phase behavior in the system LixNa1-xNbO3 has been studied by using high-resolution powder neutron diffraction. Each of the three compositions studied in the Na-rich part of the phase diagram (x = 0.03, 0.08 and 0.12) shows…
The bilayer perovskite La$_3$Ni$_2$O$_7$ has recently been found to enter a superconducting state under hydrostatic pressure at temperatures as high as 80 K. The onset of superconductivity is observed concurrent with a structural transition…
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…
By combining dielectric, specific heat, and magnetization measurements and high-resolution neutron powder diffraction, we have investigated the thermodynamic and magnetic/structural properties of the metastable orthorhombic perovskite…
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…
Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
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…
Diffuse scattering around the (110) reciprocal lattice point has been investigated by elastic neutron scattering in the paraelectric and the relaxor phases of the disordered complex perovskite crystal-Pb(Zn1/3Nb2/3)O3(PZN). The appearance…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…
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…