相关论文: How to adequately describe full range intercalatio…

We have measured far infrared reflectance and transmittance spectra as well as Raman scattering spectra of \alpha'-NaV2O5 single crystals for all the principal polarizations. The temperature range above the phase transition temperature…

The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…

In this work we analyse the local nonlinear electrochemical impedance spectroscopy (NLEIS) response of a lithium-ion battery and estimate model parameters from measured NLEIS data. The analysis assumes a single-particle model including…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

Using previous results and general thermodynamical formalism,an expression is obtained for the specific heat per particle under constant volume of a degenerate non-relativistic electron gas on a 1D lattice.The result is a non-linear…

Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…

An effective field theory developed for systems interacting through short-range interactions can be applied to systems of cold atoms with a large scattering length and to nucleons at low energies. It is therefore the ideal tool to analyze…

We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…

We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly-pure quantum state with $n=1$ phonon and accurately measure thermal states…

The paper explores a possible application of the discrete thermodynamics to a 2-level laser. The model accounts for the laser openness to incoming pumping power and coming out energy with the emitted light. As an open system, a laser should…

Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…

Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…

The longitudinal and transverse nuclear responses to inclusive electron scattering reactions are analyzed within the Random Phase Approximation (RPA) framework. Several residual interactions are considered and it is shown that the exchange…

The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…

Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…

We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion dynamics in electrolyte solutions. This is…

We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions we obtain an ordering behavior at low coverage that is in…

We obtain the distribution of number of atoms in an interval (full counting statistics) of Lieb-Liniger model of interacting bosons in one dimension. Our results are valid in the weakly interacting regime in a parametrically large window of…

We study atom-ion scattering in the ultracold regime. To this aim, an analytical model based on the multichannel quantum defect formalism is developed and compared to close-coupled numerical calculations. We investigate the occurrence of…

We present the exact solution to a one-dimensional multicomponent quantum lattice model interacting by an exchange operator which falls off as the inverse-sinh-square of the distance. This interaction contains a variable range as a…