相关论文: Refining perovskite structures to pair distributio…
Both numerical simulations and observational evidence indicate that the outer regions of galaxies and dark matter haloes are typically mildly to significantly radially anisotropic. The inner regions can be significantly non-isotropic,…
Using a probabilistic neural network and Lagrangian observations from the Global Drifter Program, we model the single particle transition probability density function (pdf) of ocean surface drifters. The transition pdf is represented by a…
We present a comprehensive review of the structural chemistry of hybrid lead halides of stoichiometry APbX4, A2PbX4 or AAPbX4, where A and A are organic ammonium cations and X = Cl, Br or I. These compounds may be considered as layered…
We perform molecular dynamics simulations for a silica glass former model proposed by Coslovich and Pastore (CP) over a wide range of densities. The density variation can be mapped onto the change of the potential depth between Si and O…
Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
A three-dimensional Multiphysics Lattice Discrete Particle Model (M-LDPM) framework is formulated to investigate the fracture permeability behavior of shale. The framework features a dual lattice system mimicking the mesostructure of the…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
Perovskite chalcogenides are gaining substantial interest as an emerging class of semiconductors for optoelectronic applications. High quality samples are of vital importance to examine their inherent physical properties. We report the…
The list of possible commensurate phases obtained from the parent tetragonal phase of perovskites by allowing the tilting of octahedra of oxygen ions is reexamined. It is found that many structures allowed by symmetry are not consistent…
We investigate the structural, magnetic, and thermodynamic properties of \BSCO\ ($x$ = 0.04, $\delta$ = 0.54), a hexagonal perovskite featuring face-sharing CoO$_6$ octahedra that forms Co dimers. DC and AC magnetization measurements reveal…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
Oxygen octahedra tilting is a common structural phenomenon in perovskites and has been subject of intensive studies, particularly in rhombohedral Pb(Zr,Ti)O3 (PZT). Early reports suggest that the tilted octahedra may strongly affect the…
As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium $C_{s}$-character to $C_{2h}$-character as the distance between the two oxygen atoms of the dimer decreases below $R_{\rm O-O}\sim 2.5$…
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…
Mathematical models based on probability density functions (PDF) have been extensively used in hydrology and subsurface flow problems, to describe the uncertainty in porous media properties (e.g., permeability modelled as random field).…
Despite the high accuracy of photometric redshifts (zphot) derived using Machine Learning (ML) methods, the quantification of errors through reliable and accurate Probability Density Functions (PDFs) is still an open problem. First, because…
Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we propose a new scaling procedure for a nontrivial extension of these systems to large spatial dimensions $D$. The scaling procedure is…
We study the effects of chiral constituent molecules on the macroscopic shapes attained by lipid bilayer membranes. Such fluid membranes are beautiful examples of statistical ensembles of random shapes, sometimes coupled to in-plane order.…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…