Related papers: Theoretical study of metal borides stability
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Low temperature studies of the behavior of the sound velocity and attenuation of acoustic modes have been performed on a single crystal NdFe_3(BO_3)_4. Transitions of the magnetic subsystem to the antiferromagnetically ordered state at T_N…
All-solid-state batteries are expected to enable batteries with high energy density with the use of lithium metal anodes. Although solid electrolytes are believed to be mechanically strong enough to prevent lithium dendrites from…
We study low-salt, binary aqueous suspensions of charged colloidal spheres of size ratio Phi = 0.57, number densities below the eutectic number density n_E, and number fractions of p = 1.00-0.40. The typical phase obtained by solidification…
We investigate the existence of stable charged metallic bubbles using the shell correction method. We find that for a given mesoscopic system of n atoms of a given metal and q less n (positive) elementary charges, a metallic bubble turns…
We experimentally study the surface roughness and the lateral friction force in single-layer MoS2 crystals deposited on different substrates: SiO2, mica and hexagonal boron nitride (h-BN). Roughness and sliding friction measurements are…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
Small-twist-angle transition metal dichalcogenide (TMD) heterobilayers develop isolated flat moir\'e bands that are approximately described by triangular lattice generalized Hubbard models [PhysRevLett.121.026402]. In this article we…
It has been shown that the relative stabilities of various superfluid states of 3He can be influenced by anisotropy in a silica aerogel framework. We prepared a suite of aerogel samples compressed up to 30% for which we performed pulsed NMR…
A phase slip is a localized disturbance in the coherence of a superconductor allowing an abrupt 2$\pi$ phase shift. Phase slips are a ubiquitous feature of one-dimensional superconductors and also have an analogue in two-dimensions. Here we…
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI$_{2}$ (X: Fe, Co, and Ni), a family of metal dihalides, using the first-principles calculations. The ground state,…
Disordered 2D lattices, including hexatic and various glassy states, are observed in a wide range of 2D systems including colloidal nanoparticle assemblies and fluxon lattices. Their disordered nature determines the stability and mobility…
Recently, we reported an anomalous enhancement of the positive magnetoresistance beyond a critical magnetic field in Tb5Si3 in the magnetically ordered state, attributable to 'inverse metamagnetism'. This results in unusual magnetic…