Related papers: Finding merit in dividing neighbors
A hexagonal oxynitride (Li0.88_0.12)Nb3.0(O0.13N0.87)4 was synthesized through ammonia nitridation of LiNb3O8. The structural analysis revealed that this oxynitride consists of alternate stacking of octahedral and prismatic layers with…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Chalcogenide alloys are materials of interest for optical recording and non-volatile memories. We perform ab-initio molecular dynamics simulations aiming at shading light onto the structure of amorphous Ge2Sb2Te5 (GST), the prototypical…
SnTe is a potential thermoelectric material in the mid temperature range. Detailed techniques to enhance the figure of merit by increasing the Power Factor, and reducing thermal conductivity, of SnTe-based TE materials are discussed. The…
Electron scattering is an effective method to study the nuclear structure. For the odd-$A$ nuclei with proton holes in the outmost orbits, we investigate the contributions of proton holes to the nuclear quadrupole moments $Q$ and magnetic…
The propagation of high-energy electrons in crystals is in general a complicated multiple scattering problem. However, along high-symmetry zone axes the problem can be mapped to the time evolution of a two-dimensional (2D) molecular system.…
We screened six cobalt-based 18-VEC systems CoVSi, CoNbSi, CoTaSi (Si-group) and CoVGe, CoNbGe, CoTaGe (Ge-group) by the first-principles approach, with the motivation of stabilizing these orthorhombic phases into the cubic symmetry --…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
Fractionation is necessary for self-assembly in multicomponent mixtures. Here, reversible fractionation and crystallization are realized and studied in a two-dimensional binary colloids which is supersaturated by enhancing the attraction…
We use confocal microscopy to image colloidal gels formed from highly polydisperse particles. We suspend our polydisperse particles in a density matched solvent, and let the particles spontaneously aggregate through the van der Waals force.…
A molecular description for magic-number configurations of interacting electrons in a quantum dot in high magnetic fields developed by one of the authors has been elaborated for four, five and six electron dots. For four electrons, the…
The metal-hydride-based topochemical reduction process has produced novel thermodynamically unstable phases across various transition metal oxide series with unusual crystal structures and non-trivial ground states. Here, by such an oxygen…
The octahedron tilt transitions of ABX_3 perovskite-structure materials lead to an anti-polar (or antiferroelectric) arrangement of dipoles, with the low temperature structure having six sublattices polarized along various crystallographic…
High-performing thermoelectric materials such as Zn$_4$Sb$_3$ and clathrates have atomic disorder as the root to their favorable properties. This makes it extremely difficult to understand and model their properties at a quantitative level,…
Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of merit for magnetocaloric performance.…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…
Most Mn-rich cathodes are known to undergo phase transformation into structures resembling spinel-like ordering upon electrochemical cycling. Recently, the irreversible transformation of Ti-containing Mn-rich disordered rock-salt cathodes…
Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same element favor symmetrically distributed electron charges and…