Related papers: Crystal-Structure Matches in Solid-Solid Phase Tra…
Describing the deviation of a real structure from a hypothetical higher-symmetry ideal can be a powerful tool to understand and interpret phase transitions. Here we introduce a simple yet effective metric that quantifies the degree of unit…
The composition, crystal structure and precipitation crystallography of a newly found precipitate are characterized by a Cs-corrected scanning transmission electron microscopy (STEM). The composition of the plate-like precipitate could be…
We use F-theory to classify possibly all six-dimensional superconformal field theories (SCFTs). This involves a two step process: We first classify all possible tensor branches allowed in F-theory (which correspond to allowed collections of…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
We investigate a two-parametric family of one-dimensional non-Hermitian complex potentials with parity-time ($\mathcal{PT}$) symmetry. We find that there exist two distinct types of phase transitions, from an unbroken phase (characterized…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…
Categorical symmetries have recently been shown to generalize the classification of phases of matter, significantly broadening the traditional Landau paradigm. To test these predictions, we propose a simple spin chain model that encompasses…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Computer based recognition and detection of abnormalities in ECG signals is proposed. For this purpose, the Support Vector Machines (SVM) are combined with the advantages of Hermite transform representation. SVM represent a special type of…
This paper concentrates on four key tools for performing star cluster simulations developed during the last decade which are sufficient to handle all the relevant dynamical aspects. First we discuss briefly the Hermite integration scheme…
The emergence of a magnetic skyrmion crystal in a nonsymmorphic lattice system with the screw symmetry is numerically investigated. By performing the simulated annealing for a layered spin model with the isotropic exchange interaction and…
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitting diodes, and biofluorescent tagging. In order to…
Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…