Related papers: Energy-based Structure Prediction for d(Al70Co20Ni…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…
The relative stability of two-dimensional soft quasicrystals is examined using a recently developed projection method which provides a unified numerical framework to compute the free energy of periodic crystal and quasicrystals. Accurate…
We report an experimental study of 2D dipole clusters formed by small magnetic particles floating at the air-water interface. The particles form hexagonally ordered clusters due to interplay between dipole-dipole repulsion and confining…
A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…
Topological properties of crystals and quasicrystals is a subject of recent and growing interest. This Letter reports an experiment where, for certain quasicrystals, these properties can be directly retrieved from diffraction. We directly…
Quasi-crystals are aperiodic structures that present crystallographic properties which are not compatible with that of a single unit cell. Their revolutionary discovery in a metallic alloy, less than three decades ago, has required a full…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…
We use the non-linear spherical model in cold dark matter (CDM) cosmologies with dark energy to investigate the effects of dark energy on the growth of structure and the formation of virialised structures. We consider dark energy models…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The intermetallic compound H (Mn$_7$Si$_2$V) phase in the Mn-Si-V alloy system can be regarded as an approximant phase of the dodecagonal quasicrystal as one of the two-dimensional quasicrystals. To understand the features of the…
The cluster decays $^{228}$Th $\rightarrow \, ^{208}$Pb + $^{20}$O, $^{232}$U $\rightarrow \, ^{208}$Pb + $^{24}$Ne, $^{236}$Pu $\rightarrow \, ^{208}$Pb + $^{28}$Mg, $^{242}$Cm $\rightarrow \, ^{208}$Pb + $^{34}$Si are considered in the…
Variational wave functions based on a Margenau-Brink cluster model with short range and state dependent correlations, and angular momentum projection are obtained for some nuclei with $12 \leq A \leq 16$. The calculations have been carried…
We investigate higher baryon-number states in the Chiral Quark Soliton Model using the rational map ansatz for the background chiral fields. The soliton solutions are obtained self-consistently. We show that the baryon number density has…
The feasibility of shell-model calculations is radically extended by the Quantum Monte Carlo Diagonalization method with various essential improvements. The major improvements are made in the sampling for the generation of shell-model basis…
We investigate the necessary features of the pair interaction for the stabilization of self-assembled quantum quasicrystals in two-dimensional bosonic systems. Unlike the classical scenario, our results show that two-dimensional octagonal,…
In this work, we study the nucleation of quasicrystals from liquid or periodic crystals by developing an efficient order-order phase transition algorithm, namely the nullspace-preserving saddle search method. Specifically, we focus on…