Related papers: Structure prediction for cobalt-rich decagonal AlC…
A scenario to understand the asymptotic properties of confinement between quark probes, based on a 4D mixed ensemble of percolating center-vortex worldsurfaces and chains, was initially proposed by one of us in a non-Abelian setting. More…
The atomic structure of the recently discovered antiferromagnetic Ga50Pd35.5Tb14.5 2/1 approximant to quasicrystal with the space group of Pa-3(No. 205), a = 23.1449(0) angstrom was determined by means of a single crystal X-ray diffraction.…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
The observed cross sections of quasi-elastic scattering of 6He, 7Be, and 8B nuclei by 12C nuclei are described within the framework of the diffraction nuclear model and the model of nucleus-nucleus scattering in the high-energy…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
In the nanometric scale, alloy nanomaterials behave as new materials since they are able to display structures and properties which are different from those of the pure metal nanostructures or bulk alloys. In this work, the compositional…
The crystal structure of Pb$_{10}$(PO$_4$)$_6$O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O ($x = 0.9-1.0$), has been reinvestigated by single-crystal X-ray diffraction using…
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…
We give a simple computational approach to mathematical quasicrystals, combining cut-and-project methods with self-similarity. Starting with a Pisot unit $\beta$ and an iterated function system $g_k(z)=\beta z +z_k, \ k=1,...,m$ in a…
We present a study of the lensing properties of two-dimensional (2-D) photonic quasicrystal (PQC) slabs made of dielectric cylinders arranged according to a 12-fold-symmetric square-triangle aperiodic tiling. Our full-wave numerical…
A group theoretical discussion on the hypercubic lattice described by the affine Coxeter-Weyl group Wa(Bn) has been presented. When the lattice is projected onto the Coxeter plane it is noted that the maximal dihedral subgroup Dh of W(Bn)…
The antisymmetrized quasi-cluster model (AQCM) was proposed to describe {\alpha}-cluster and $jj$-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters; $R$ representing…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
The apex atom of a W scanning probe tip reveals a non-spherical charge distribution as probed by a CO molecule bonded to a Cu(111) surface [Welker et al. Science, 336, 444 (2012)]. Three high-symmetry images were observed and related to…
We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO$_3$ thin film on a Pt(111) surface. All structures contain a rumpled Ti-O network with all Ti threefold coordinated with O, and…
In this paper the systematic method of dealing with the arbitrary decorations of quasicrystals is presented. The method is founded on the average unit cell formalism and operates in the physical space only, where each decorating atom…
Quasicrystals remain among the most intriguing materials in physics and chemistry. Their structure results in many unusual properties including anomalously low friction as well as poor electrical and thermal conductivity but it also…