相关论文: Refining perovskite structures to pair distributio…

Local and fast structural probes using synchrotron radiation have shown nanoscale striped puddles and nanoscale phase separation in doped perovskites.It is known that the striped phases in doped perovskites are due to competing interactions…

The goal of this study is to determine a set of diffractive parton distribution function (diffractive PDFs) from a QCD analysis of all available and up-to-date diffractive deep inelastic scattering (diffractive DIS) data sets from HERA $ep$…

Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…

The regularity of refinable functions has been investigated deeply in the past 25 years using Fourier analysis, wavelet analysis, restricted and joint spectral radii techniques. However the shift-invariance of the underlying regular setting…

By means of synchrotron x-ray and electron diffraction, we studied the structural changes at the charge order transition $T_{CO}$=176 K in the mixed-valence quadruple perovskite (NaMn$_3$)Mn$_4$O$_{12}$. Below $T_{CO}$ we find satellite…

Ferroelectric oxide superlattices with complex topological structures such as vortices, skyrmions, and flux closure domains have garnered significant attention due to their fascinating properties and potential applications. However,…

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…

Covariant density functional theory is solved in 3D lattice space by implementing the preconditioned conjugate gradient method with a filtering function (PCG-F). It considerably improves the computational efficiency compared to the previous…

By taking advantage of the molecular weight dependence of the glass transition of polymers and their ability to form perfectly miscible blends, we propose a way to modify the fragility of a system, from fragile to strong, keeping the same…

We study the mixed formulation of the abstract Hodge Laplacian on axisymmetric domains with general data through Fourer-finite-element-methods in weighted functions spaces. Closed Hilbert complexes and commuting projectors are used through…

The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…

We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that…

Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…

The current analysis aims to present the results of a QCD analysis of diffractive parton distribution functions (diffractive PDFs) at next-to-leading order (NLO) accuracy in perturbative QCD. In this new determination of diffractive PDFs,…

The local crystal structures of many perovskite-structured materials deviate from the average space group symmetry. We demonstrate, from lattice-dynamics calculations based on quantum chemical force constants, that all the caesium-lead and…

We analyze recent measurements [R. Blinc, V. V. Laguta, B. Zalar, M. Itoh and H. Krakauer, J. Phys. : Cond. Mat., v.20, 085204 (2008)] of the electric field gradient on the oxygen site in the perovskites SrTiO3 and BaTiO3, which revealed,…

An adaptive discretization refinement strategy for steady state discrete mesoscale models of coupled mechanics and mass transport in concrete is presented. Coupling is provided by two phenomena: the Biot's theory of poromechanics and an…

In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…

Diffusion tensor imaging (DTI) is a popular magnetic resonance imaging technique used to characterize microstructural changes in the brain. DTI studies quantify the diffusion of water molecules in a voxel using an estimated 3x3 symmetric…

Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…