Related papers: On the crystal structure of lithium peroxide, Li2O…
Ionic conduction in crystalline solids is conventionally understood to proceed via atomic-scale defects such as vacancies or interstitials. Here, by addressing the long-standing structural ambiguity of high-temperature tetragonal tantalum…
We suggest that the commonly-accepted core structure of the 90-degree partial dislocation in Si may not be correct, and propose instead a period-doubled structure. We present LDA, tight-binding, and classical Keating-model calculations, all…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…
All bialgebra structures on twodimensional Galilei algebra are classified. The corresponding Lie-Poisson structures on Galilei group are found.
We present detailed systematic studies of structural transformations in thin liquid crystal films with the smectic-C to hexatic phase transition. For the first time all possible structures reported in the literature are observed for one…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
The high-temperature ceramic compound Al5C3N with promising application usage belongs to the scarcely studied Al-C-N system. It was originally reported as an ordered compound in the non-centrosymmetric space group P63mc and described as a…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Single phase polycrystalline sample of perovskite Sr2TiMnO6 (STMO) has been successfully synthesized via solid state reaction route. Its detailed structural and physical properties have been studied using x-ray diffraction, transmission…
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…
This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine…
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon oxides with graphene brings renewed momentum to the…
By tackling the challenge of extending transparent oxide semiconductors to Ge based oxides, we have found a not-yet-reported crystal structure, named $\beta$-SrGe$_2$O$_5$, which is composed of edge-sharing GeO$_6$ octahedra interconnected…
A new class of self-similar ordered structures with non-crystallographic point symmetries is presented. Each of these structures, named superquasicrystals, is given as a section of a higher-dimensional "crystal" with recursive superlattice…
We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…
A new X-ray diffraction study of the one-dimensional spin-Peierls compound \alpha-NaV_2O_5 reveals a centrosymmetric (Pmmn) crystal structure with one type of V site, contrary to the previously postulated non-centrosymmetric P2_1mn…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
A dense phase of a post-layered perovskite Sr3Co2O6 was created by a high-pressure and high-temperature synthetic route and quenched to ambient conditions. The structure of Sr3Co2O6 was determined by synchrotron X-ray powder diffraction.…
This report documents microstructural features of CH3(CH2-O-CH2)mCH3 dissolved in water and n-hexane for m = 11, 21, and 31. Probability densities for end-to-end distance, and the associated potential-of-mean-force (pmf), are more revealing…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…