相关论文: Twin model for orthorhombic perovskites
With increasing temperature, ${\rm Sr}_2{\rm ScSbO}_6$ undergoes three structural phase transitions at approximately ${\rm 400K}$, ${\rm 560K}$ and ${\rm 650K}$, leading to the following sequence of phases: $P2_1/n \rightarrow I2/m…
We use resonant and non-resonant X-ray diffraction measurements in combination with first-principles electronic structure calculations and Monte Carlo simulations to study the relationship between crystal structure and multiferroic orders…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
We suggest that the pseudo-rapidity cut dependence of diffractive deep-inelastic scattering events at HERA may provide a sensitive test of models of diffraction. A comparison with the experimental cross section shows that the…
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized…
Curved single crystals are widely employed in spectrometer designs in the hard X-ray regime. Due to their large solid angle coverage and focusing properties, toroidally bent crystals are extremely useful in applications where the output of…
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
The magnetic susceptibility, crystal and magnetic structures, and electronic structure of double perovskite Sr2ScOsO6 are reported. Using both neutron and x-ray powder diffraction we find that the crystal structure is monoclinic P21/n from…
A quite unusual diffuse scattering phenomenology was observed in the single-crystal X-ray diffraction pattern of cubic perovskite BMT ($\mathrm{BaMg}_{1/3}\mathrm{Ta}_{2/3}\mathrm{O}_3$). The intensity of the scattering is parametrized as a…
We performed x-ray diffraction studies on a series of (1-$x$)Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$-$x$PbTiO$_3$ (PZN-$x$PT) single crystals with different incident photon energies, and therefore different penetration depths. Our results show that…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices,…
The possible symmetries of the biaxial nematic phase are examined against the implications of the presently available experimental results. Contrary to the widespread notion that biaxial nematics have orthorhombic symmetry, our study shows…
Single crystals of EuPd$_3$Si$_2$ were grown using a high-temperature EuPd-flux method. The material was structurally and chemically characterized by single-crystal x-ray diffraction, powder x-ray diffraction, Laue method and…
An extension of the Gutzwiller trace formula is given that includes diffraction effects due to hard wall scatterers or other singularities. The new trace formula involves periodic orbits which have arcs on the surface of singularity and…
Double perovskites Cs$_2$Au$_2$X$_6$ (X=Cl, Br, I) are prototypical materials that exhibit charge disproportionation of gold into 1+ and 3+ states. It is known that the disproportionation is resolved under high pressures, and this has…
Based on original investigations into the stages of nucleation and growth of martensite, a consideration has been given to dynamic models of formation of martensite plates with a fine structure of transformation twins, which are compatible…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…