Related papers: First-principles predicted low-energy structures o…
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…
The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…
Using variable temperature scanning tunneling microscopy and dI/dz barrier height spectroscopy, the structure of water on h-BN/Rh(111) nanomesh has been investigated. Below its desorption temperature, two distinct phases of water…
Designing and fabricating self-assembled open colloidal crystals have become one major direction in soft matter community because of many promising applications associated with open colloidal crystals. However, most of the self-assembled…
The yet virtually unexplored class of soft colloidal rods with small aspect ratio is investigated and shown to exhibit a very rich phase and dynamic behavior, spanning from liquid to nearly melt state. Instead of nematic order, these short…
Exploration of superconductivity in light element compounds has drawn considerable attention because those materials can easily realize the high $T_{c}$ superconductivity, such as ${\mathrm{LnNi}}_{2}{\mathrm{B}_{2}}{\mathrm{C}}$ ($T_{c}$…
Sodium-ion batteries (SIBs) have received significant attention as promising alternative for energy storage applications owing to the large availability and low cost of sodium. In this paper we study the electrochemical behavior of…
The experimental realization of a thin layer of spin-polarized hydrogen adsorbed on top of the surface of superfluid 4He provides one of the best examples of a stable nearly two-dimensional quantum Bose gas. We report a theoretical study of…
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 gigapascals.…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
The crystal structure and oxygen stoichiometry in two-layer Na0.74CoO2 and Na0.38CoO2 at room temperature are analyzed by powder neutron diffraction. Two sets of diffraction data for each sample, taken at different incident neutron…
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a…
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…
The physical properties of ultrathin NaCl overlayers on the stepped Cu(311) surface have been characterized using scanning tunneling microscopy (STM) and spectroscopy, and density functional calculations. Simulations of STM images and…
NaxCoO2 has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
The interaction of hydrogen and metals continues to be industrially relevant and is a critical part of creating and supporting a safety case for nuclear reactor operation. In the present work, we explore hydrogen storage and hydride…