Related papers: Assessing the stability fields of molecular and po…
K3 polytopes appear in complements of tropical quartic surfaces. They are dual to regular unimodular central triangulations of reflexive polytopes in the fourth dilation of the standard tetrahedron. Exploring these combinatorial objects, we…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We…
The Co2V2O7 is recently reported to exhibit amazing magnetic field-induced magnetization plateaus and ferroelectricity, but its magnetic ground state remains ambiguous due to its structural complexity. Magnetometry measurements, and…
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic…
We show the existence of families of periodic polyhedra in spaces of constant curvature whose fundamental domains can be obtained by attaching prisms and antiprisms to Archimedean solids. These polyhedra have constant discrete curvature and…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Using Monte Carlo simulations within the empirical potential approach, we examine the effect produced by the surface environment on the atomic level stresses in tetrahedral amorphous carbon. Both the distribution of stresses and the…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
We study experimentally a coiling instability of cylindrical multilamellar stacks of phospholipid membranes, induced by polymers with hydrophobic anchors grafted along their hydrophilic backbone. Our system is unique in that coils form in…
The assessed phase diagram of the boron-carbon system contains a single non-stoichiometric boron-carbide phase of rhombohedral symmetry with a broad, thermodynamically improbable, low temperature composition range. We combine first…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion…
The coordination polyhedra around the cations are the building blocks of ionic solids. In context of amorphous InGaZn oxide (a-IGZO), even though the coordination polyhedra are irregularly arranged, it will be beneficial to identify them.…
Using evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth's lower mantle CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure and space…
We study experimentally a coiling instability of cylindrical multilamellar stacks of phospholipid membranes, induced by polymers with hydrophobic anchors grafted along their hydrophilic backbone. We interpret our experimental results in…
Superconductivity in low-dimensional compounds has long attracted much interest. Here we report superconductivity in a low-dimensional ternary telluride Ta4Pd3Te16 in which the repeating layers contain edge-sharing octahedrally-coordinated…
We present the pressure dependence of the electronic and dynamical properties of six different CoGe phases: orthorhombic Cmmm, hexagonal P6/mmm and P$\bar{6}$2m, monoclinic C2/m, cubic P2$_{1}$3, and orthorhombic Pnma. Using…
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…