Related papers: Phase Stability and Sodium-Vacancy Orderings in a …
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
We report the synthesis and superconducting properties of a metastable form of the known superconductor NaxCoO2*yH2O (x ~ 1/3, y ~ 4x). Instead of using the conventional bromine-acetonitrile mixture for sodium deintercalation, we use an…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
Phosphorus is one of the most promising anodes for sodium ion batteries (SIBs). Little is known about the structural mechanism of Na/P cycling due to the fact that only one of the structures involved (Na3P) is crystalline. Using operando…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
Bounded charges induced by the polarization gradient in finite-size ferroelectrics are known to produce the unfavorable depolarization electric field that suppresses the uniform ferroelectric state. To reduce the depolarization energy the…
Superconducting diodes enable dissipationless directional transport, yet achieving electrical tunability and scalability remains a major challenge for circuit-level integration. Here, we demonstrate an electrothermal-switch superconducting…
On the basis of Usadel equations we investigate superconductor/ferromagnet/superconductor (S/F/S) hybrid systems which consist of superconducting nanostructures (spheres, rods) embedded in ferromagnetic metal. The oscillations of the…
The multiband nature of iron pnictides gives rise to a rich temperature-doping phase diagram of competing orders and a plethora of collective phenomena. At low dopings, the tetragonal-to-orthorhombic structural transition is closely…
This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…
The sodium-cobalt oxide NaxCoO2+d is a promising candidate for thermoelectric applications since it may possess simultaneously large thermoelectric power and low resistivity. It is difficult to understand the simultaneous appearance of the…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
We have utilized neutron powder diffraction to probe the crystal structure of layered Na$_{x}$CoO$_{2}$ near the half doping composition of $x=$0.46 over the temperature range of 2 to 600K. Our measurements show evidence of a dynamic…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…
Studies of the copper-based superconductors demonstrate how their phase diagram becomes more complex as experimental probes improve, able to distinguish among subtly different electronic phases. One of those phases, nematicity, has become…