相关论文: Refining perovskite structures to pair distributio…
One of the targets of the recently launched Fermi Gamma-ray Space Telescope is a diffuse gamma-ray background from dark-matter annihilation or decay in the Galactic halo. N-body simulations and theoretical arguments suggest that the dark…
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial…
We present a program (SPINVERT; http://spinvert.chem.ox.ac.uk)for refinement of magnetic diffuse scattering data for frustrated magnets, spin liquids, spin glasses, and other magnetically disordered materials. The approach uses reverse…
Perovskites have been the focus of attention due to their multitude of outstanding optoelectronic properties and structural versatility. Two-dimensional halide perovskite such as (C_6H_5C_2H_4NH_3)_2PbI_4, or simply PEPI, forms natural…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
Density Functional Theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the evolution of local motifs within the tetragonal phase of FAPbI3 under thermal excitation. Our results reveal a…
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, assuming cubic structures. Predictions…
The structures of the recently reported ordered perovskites SrLa(FeTi)O6 and BaLa(FeTi)O6 have been revisited using Rietveld analysis of the powder x-ray diffraction data. Our studies clearly show that earlier authors have incorrectly…
Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
Superhard materials with good fracture toughness have found wide industrial applications, which necessitates the development of accurate hardness and fracture toughness models for efficient materials design. Although several macroscopic…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
OCTO-TIGER is an astrophysics code to simulate the evolution of self-gravitating and rotat-ing systems of arbitrary geometry based on the fast multipole method, using adaptive mesh refinement. OCTO-TIGER is currently optimised to simulate…
We present a new software package designed to reduce the computational burden of hadron collider measurements in Parton Distribution Function (PDF) fits. The APFELgrid package converts interpolated weight tables provided by APPLgrid files…
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…
We explore the possibility that the density profiles of elliptical galaxies and cold dark matter (CDM) halos found in cosmological simulations can be understood in terms of the same physical process, collisionless gravitational collapse. To…
We present a comprehensive analysis of the radial dark-matter (DM) density profiles of cosmic filaments in the hydrodynamical simulation TNG50. The cosmic web is extracted from high-resolution density grids at redshifts $z =$ 0, 0.5, 1, 2…
We introduce a new method for studying gap probabilities in a class of discrete determinantal point processes with double contour integral kernels. This class of point processes includes uniform measures of domino and lozenge tilings as…
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…