Related papers: Simulating complex crystal structures using the ph…
A novel way to create a band structure of the quasienergy spectrum for driven systems is proposed based on the discrete symmetry in phase space. The system, e.g., an ion or ultracold atom trapped in a potential, shows no spatial…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A novel scheme for Zernike-type hard X-ray phase-contrast imaging is proposed. The scheme relies on X-ray dynamical diffraction in a two-block crystal system with parallel crystal plates of equal thickness. A phase shifter providing a…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
Halide perovskites belong to an important family of semiconducting materials with unique electronic properties that enable a myriad of applications, especially in photovoltaics and optoelectronics. Their optical properties, including…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
We present a new statistical tool, called the triangle correlation function (TCF), inspired by the earlier work of Obreschkow et al. It is derived from the three-point correlation function and aims to probe the characteristic scale of…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
Perovskite solar cells (PSC) are promising potential competitors to established photovoltaic technologies due to their superior efficiency and low-cost solution processability. However, the limited understanding of the crystallization…
We use the amplitude expansion in the phase field crystal framework to formulate an approach where the fields describing the microscopic structure of the material are coupled to a hydrodynamic velocity field. The model is shown to reduce to…
Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
The objective of this article is to study the behavior of electromagnetic field under X-ray diffraction by time-dependent deformed crystals. Derived system of differential equations looks like the Takagi equations in the case of…
Fractal percolation exhibits a dramatic topological phase transition, changing abruptly from a dust-like set to a system spanning cluster. The transition points are unknown and difficult to estimate. In many classical percolation models the…
Metal halide perovskites are an emerging class of crystalline semiconductors of great interest for application in optoelectronics. Their properties are dictated not only by their composition, but also by their crystalline structure and…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…