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The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
The computational cost of micromechanics for heterogeneous materials can be reduced in certain cases where symmetric boundary conditions are applicable. We derived an eighth symmetric formulation of the Generalized Method of Cells for…
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
The self-stratification of binary and ternary granular mixtures has been experimentally investigated. Ternary mixtures lead to a particular ordering of the strates which was not accounted for in former explanations. Bouncing grains are…
Multiple structure and symmetry types and their transformations are discovered in quasi-two-dimensional (quasi-2D) Cr2Ge2Te6 crystal in surprisingly very narrow temperature range of 2 K and magnetic field range of 0.07 T using a homebuilt…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
In the last two decades about a dozen methods were invented which derive, from a series of composite spectra over the orbit, the spectra of individual components in binary and multiple systems. Reconstructed spectra can then be analyzed…
Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Deterministic control of the layering configuration of two-dimensional quantum materials plays a central role in studying their emergent electronic properties. Here we demonstrate in-situ control over competing stacking configurations in…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
There are three kinds of solid states of matter that can exist in physical space: quasicrystalline (quasiperiodic), crystalline (periodic) and amorphous (aperiodic). Herein, we consider the degree of orientational order that develops upon…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
Chromium trihalides, CrX$_3$ (with X = Cl, Br, I), are a family of layered magnetic materials that can be easily exfoliated to provide ferromagnetic monolayers. When two layers are stacked together to form a bilayer the interlayer exchange…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
Crystalline symmetries have played a central role in the identification of topological materials. The use of symmetry indicators and band representations have enabled a classification scheme for crystalline topological materials, leading to…