相关论文: Refining perovskite structures to pair distributio…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
At any given scale, 3$\times$2-point statistics extract only three numbers from the joint distribution of the cosmic matter density and galaxy density fluctuations: their variances and their covariance. It is well known that the full shape…
The perovskite-like compounds ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
Perovskites have been applied in a wide range of fields such as solar cells and non-volatile memories due to their multiferroic nature and excellent photo-electric conversion capabilities. Recently, two-dimensional (2D) perovskites with a…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
Hybrid perovskites are a rapidly growing research area, having reached photovoltaic power conversion efficiencies of over 25 \%. We apply a symmetry-motivated analysis method to analyse X-ray pair distribution function data of the cubic…
The ability to control the structure of a crystalline solid on ultrafast timescales bears enormous potential for information storage and manipulation or generating new functional states of matter [1]. In many materials where the ultrafast…
With reduced dimensionality, it is often easier to modify the properties of ultra-thin films than their bulk counterparts. Strain engineering, usually achieved by choosing appropriate substrates, has been proven effective in controlling the…
We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used…
We present a computational investigation, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered 2D organic lead bromide perovskites. We contrast materials based…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
Predicting the process of porosity-based ductile damage in polycrystalline metallic materials is an essential practical topic. Ductile damage and its precursors are represented by extreme values in stress and material state quantities, the…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
A variety of tools can be used for spreading metal, ceramic, and polymer feedstocks in powder bed additive manufacturing methods. Rollers are often employed when spreading powders with limited flowability, as arises in powders comprising…
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even…
The assignment of an exact space group to the tetragonal CH$_3$NH$_3$PbI$_3$ perovskite structure is experimentally challenging and controversial in the literature. Average orientation of the methylammonium ion that gives symmetry to the…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
The one-point probability distribution function (pdf) of the large-scale density field is an important tool to follow the evolution of cosmological structures. In this paper we present a new model for this pdf for all regimes and all…