相关论文: Symmetric functions and the phase problem in cryst…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…
Graded rings provide a natural algebraic framework for encoding symmetry via decompositions into homogeneous components indexed by a group, together with multiplication rules reflecting the group operation. Among graded rings, strongly…
A finite element approach to solve numerically the Takagi-Taupin equations expressed in a weak form is presented and applied to simulate X-ray reflectivity curves, spatial intensity distributions and focusing properties of bent perfect…
We discuss an interesting duality known to occur for certain complex reflection groups, namely the duality groups. Our main construction yields a concrete, representation theoretic realisation of this duality. This allows us to naturally…
Symmetry provides important insight in understanding the nature of phase transitions. In the presence of crystalline symmetries, new phenomena in phase transition can emerge, such as intertwined orders and emergent symmetries. In this work,…
Scintillating molecular crystals have emerged as prime candidates for directional dark matter detector targets. This anisotropy makes them exquisitely sensitive due to the daily modulation induced by the directional dark matter wind.…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
The aim of this paper is to propose a criterion of spontaneous symmetry breaking that makes reference to the properties of pure phases defined by a translationally invariant state. By avoiding any reference to the ground state, at the basis…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
We consider a category of finite crystals of a quantum affine algebra whose objects are not necessarily perfect, and set of paths, semi-infinite tensor product of an object of this category with a certain boundary condition. It is shown…
Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…
Triangle Feynman diagrams can be considered as describing form factors of states bound by a zero-range interaction. These form factors are calculated for scalar particles and compared to point-form and non-relativistic results. By examining…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
To constitute atoms of a $\sigma$ algebra is not a easy task due to the large number of its elements. However, determining them via generators seems a feasible and simple way since most $\sigma$ algebras are generated by their smaller…
The symmetry factor of Feynman diagrams for real and complex scalar fields is presented. Being analysis of Wick expansion for Green functions, the mentioned factor is derived in a general form. The symmetry factor can be separated into two…
Visualization of internal deformation fields in crystalline materials helps bridge the gap between theoretical models and practical applications. Applying Bragg coherent diffraction imaging under X-ray dynamical diffraction conditions…