Two-dimensional hybrid composites of SnS2 with graphene and graphene oxide for improving sodium storage: A first-principles study

Among the recent achievements of sodium-ion battery (SIB) electrode materials, hybridization of two-dimentional (2D) materials is one of the most interesting appointments. In this work, we propose to use the 2D hybrid composites of SnS2 with graphene or graphene oxide (GO) layers as SIB anode, based on the first-principles calculations of their atomic structures, sodium intercalation energetics and electronic properties. The calculations reveal that graphene or GO film can effectively support not only the stable formation of hetero-interface with the SnS2 layer but also the easy intercalation of sodium atom with low migration energy and acceptable low volume change. The electronic charge density differences and the local density of state indicate that the electrons are transferred from the graphene or GO layer to the SnS2 layer, facilitating the formation of hetero-interface and improving the electronic conductance of the semiconducting SnS2 layer. These 2D hybrid composites of SnS2/G or GO are concluded to be more promising candidates for SIB anodes compared with the individual monolayers

Phonon Dispersion Relationship and Oxygen Isotope Effect in Superconductor LaFeAsO

In this paper we calculate ab initially the phonon dispersion relationship of the superconductor LaFeAsO and investigate a main property in the superconductor, the oxygen isotope effect. Based on this phonon dispersion relationship, we find the fact that an important reason of the oxygen isotope effect is connected with the phonon. This result agrees well with the experimental data where the power index of the oxygen isotope effect in the superconductor LaFeAsO is small.Comment: 10 pages, 2 figures, accepted to be published in Int. J. Mod. Phys.

Third-order nonlinearity by the inverse Faraday effect in planar magnetoplasmonic structures

We predict a new type of ultrafast third-order nonlinearity of surface plasmon polaritons (SPP) in planar magneto-plasmonic structures caused by the inverse Faraday effect (IFE). Planar SPPs with a significant longitudinal component of the electric field act via the IFE as an effective transverse magnetic field. Its response to the plasmon propagation leads to strong ultrafast self-action which manifests itself through a third-order nonlinearity. We derive a general formula and analytical expressions for the IFE-related nonlinear susceptibility for two specific planar magneto-plasmonic structures from the Lorentz reciprocity theorem. Our estimations predict a very large nonlinear third-order nonlinear susceptibility exceeding those of typical metals such as gold

Molecular dynamics study of the effect of moisture and porosity on thermal conductivity of tobermorite 14 \AA

The effect of moisture and porosity on thermal conductivity of tobermorite 14 \AA~as the major component of cement paste is studied by using molecular dynamics simulation with ClayFF potential. The calculated results show that the thermal conductivity increases monotonically as the moisture content by mass within the interior pores increases and the slope of the linear fitting function decreases as the porosity increases. Meanwhile, the normalized thermal conductivity is found to increase exponentially as increasing the moisture content by volume. Phonon density of states of porous and moist tobermorite 14 \AA~is used to explain the contribution of individual atoms and molecules to the thermal properties. The results can be potentially used to design higher thermal insulating materials with cement and concrete for energy saving buildings

Formation and characterization of ceramic coating from alumino silicate mineral powders in the matrix of cement composite on the concrete wall

Enhancement of thermal performance of concrete wall is nowadays of great importance in reducing the operational energy demand of buildings. We developed a new kind of inorganic coating material based on \ce{SiO2}-\ce{Al2O3}-rich minerals and Portland cement (PC) powder. The finely pulverized mineral powder with the particle size distribution (PSD) of 0.4-40 $\mu$m was mixed with the vehicle solvent containing some agents, cement powder with PSD of 2-100 $\mu$m, and water in the certain weight ratio, producing the colloid solution. After application within 2 hours to the plaster layer of concrete wall and sufficient long hardening period of over three months, the coating layer of 0.6-1.0 mm thickness was observed to become a densified ceramic. Powder X-ray diffraction (XRD) experiments were performed to identify the crystalline components of minerals, cement and ceramic coating powders. Three- and two-dimensional surface morphologies and chemical compositions of coating material were obtained with the optical interferometer and scanning electron microscope (SEM) equipped with an energy dispersive X-ray analyzer (EDX). These XRD and SEM/EDX analyses demonstrated obviously that the coating layer is mainly composed of the calcium-silicate-hydrate (C-S-H) and the calcium-aluminate-hydrate (C-A-H) ceramics with the relatively small number of closed pores (10\% porosity) compared with the cement mortar and concrete layers. Two-step hydrations of cement and subsequently \ce{SiO2}-\ce{Al2O3} promoted by the alkali product \ce{Ca(OH)2} were proposed as the main mechanism of ceramic formation

Influence of Ti/V Cation-Exchange in Na2_2Ti3_3O7_7 on Na-Ion Negative Electrode Performance: an Insight from First-Principles Study

Sodium-titanate \ce{Na2Ti3O7} (NTO) is regarded as a highly promising anode material with a very low voltage for Na-ion batteries and capacitors, but suffered from relatively low specific capacity and poor electron conductivity. Here we report a first-principles study of electrochemical properties of NTO and its vanadium-modified compounds, \ce{Na2Ti2VO7} and \ce{Na2TiV2O7} (NTVO), offering an insight into their detailed working mechanism and an evidence of enhancing anode performance by Ti/V cation exchange. Our calculations reveal that the specific capacity can increase from 177 mAh g$^{-1}$ in NTO to over 280 mAh g$^{-1}$ in NTVO when using \ce{NaTi_{3-$x$}V_{$x$}O7} ($x$ = 1, 2) as a starting material for Na insertion due to higher oxidation state of \ce{V^{+5}}, together with lower voltages and small volume expansion rates below 3\%. With Ti/V exchange, we obtain slightly higher activation energies for Na ion migrations along the two different pathways, but find an obvious improvement of electronic transport in NTVO

Ultracompact high-contrast magneto-optical disk resonator side-coupled to a plasmonic waveguide and switchable by an external magnetic field

Here we propose and study a novel type of plasmonic resonators based on a metal-insulator-metal waveguide and a side-coupled magneto-optical disk controlled by an external magnetic field. The wavenumber change and the transmission of surface-plasmon-polaritons (SPPs) can be tuned by altering the magnetic field and reversible on/off switching of the running SPP modes by a reversal of the direction of the external magnetic field is demonstrated. Resonant enhancement of the magneto-plasmonic modulation by more than 200 times leads to a modulation contrast ratio more than tenfold ratio (90-\%-modulation) keeping a moderate insertion loss within an optical bandwidth of hundreds of GHz. Numerical simulations confirm the predictions by the derived analytical formulas of a high-contrast magneto-plasmonic modulation by the submicron ultra-small disk resonator

Competing electronic orders on a heavily doped honeycomb lattice with enhanced exchange coupling

Motivated by recent discovery of correlated insulating and superconducting behavior in twisted bilayer graphene, we revisit graphene's honeycomb lattice doped close to the van Hove singularity, using the truncated unity functional renormalization group approach. We consider an extended Hubbard model on the honeycomb lattice including on-site and nearest-neighbor Coulomb repulsions, and nearest-neighbor ferromagnetic exchange and pair hopping interactions. By varying the strength of the nearest-neighbor exchange coupling and Coulomb repulsion as free parameters, we present rich ground-state phase diagrams which contain the spin-triplet $f$-wave and spin-singlet chiral $d$-wave superconducting phases, the commensurate and incommensurate spin- and charge-density-wave phases, and the ferromagnetic phase. In the absence of the exchange coupling and for small value of the nearest-neighbor repulsion, the four-sublattice spin-density-wave phase is generated right around the van Hove filling, while the chiral $d$-wave superconductivity emerges slightly away from it. Surprisingly, the chiral $d$-wave superconductivity is strongly suppressed by weak nearest-neighbor exchange coupling in our calculations. We argue that this suppression might be one of the reasons why the chiral superconductivity proposed for doped graphene has not yet been observed experimentally.Comment: 20 pages, 11 figures, 2 table

All-optical magnetization switching by two-frequency pulses using the plasmon-induced inverse Faraday effect in a magneto-plasmonic structure

In this Letter we study the generation of quasi-static magnetic fields by the plasmon-induced inverse Faraday effect and propose a magneto-optical waveguide structure for achieving magnetization switching at sub-ps time in a nano-confined magneto-optical structure. In particular we show that the direction of the generated quasi-static field in a magneto-optical dielectric cavity side-coupled to a metal-insulator-metal (MIM) waveguide depends sensitively on the wavelength of the surface plasmon polaritions (SPP). This phenomenon could open up a new energy-efficient ultrafast method for nano-confined all-optical magnetization switching by two-frequency pulses

First-Principles Study on NaxTiO2 with Trigonal Bipyramid Structures: An Insight into Sodium-Ion Battery Anode Application

Developing efficient anode materials with low electrode voltage, high specific capacity and superior rate capability is urgently required on the road to commercially viable sodium-ion batteries (SIBs). Aiming at finding a new SIB anode material, we investigate the electrochemical properties of NaxTiO2 compounds with unprecedented penta-oxygen-coordinated trigonal bipyramid (TB) structures by using the first-principles calculations. Identifying the four different TB phases, we perform the optimization of their crystal structures and calculate their energetics such as sodium binding energy, formation energy, electrode potential and activation energy for Na ion migration. The computations reveal that TB-I phase can be the best choice among the four TB phases for the SIB anode material due to relatively low volume change under 4% upon Na insertion, low electrode voltage under 1.0 V with a possibility of realizing the highest specific capacity of ~335 mAh/g from fully sodiation at x = 1, and reasonably low activation barriers under 0.35 eV at the Na content from x = 0.125 to x = 0.5. Through the analysis of electronic density of states and charge density difference upon sodiation, we find that the NaxTiO2 compounds in TB phases change from electron insulating to electron conducting material due to the electron transfer from Na atom to Ti ion, ordering the Ti 4+/Ti 3+ redox couple for SIB operation