相关论文: How to estimate solid-electrolyte interphase featu…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
A simple method is proposed for inclusion of inelastic effects (electron absorption) in computations of low-energy electron reflectivity (LEER) spectra. The theoretical spectra are formulated by matching of electron wavefunctions obtained…
Continued growth of the solid electrolyte interphase (SEI) is the major reason for capacity fade in modern lithium-ion batteries. This growth is made possible by a yet unidentified transport mechanism that limits the passivating ability of…
We propose a novel actuation mechanism for colloids, which is based on the Seebeck effect of the electrolyte solution: Laser heating of a nonionic particle accumulates in its vicinity a net charge Q, which is proportional to the excess…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
Liquid-based applications of biomolecule-decorated field-effect transistors (FETs) range from biosensors to in vivo implants. A critical scientific challenge is to develop a quantitative understanding of the gating effect of charged…
Screening of a surface charge by electrolyte and the resulting interaction energy between charged objects is of fundamental importance in scenarios from bio-molecular interactions to energy storage. The conventional wisdom is that the…
We have modeled the layer-by-layer assembly process of flexible polyelectrolytes on flat surfaces. The multilayer has a three-zone structure. An exponential growth is found for the first several layers, followed by a linear growth for…
We propose a semi-empirical formula for the cross section of ionization by electron impact. The formula involves adjustable parameters which are determined by comparison with measured or numerically calculated cross sections. In the latter…
Various electronic phases emerge when applying high magnetic fields in graphite. However, the origin of a semimetal-insulator transition at $B \simeq 30\; \textrm{T}$ is still not clear, while an exotic density-wave state is theoretically…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Energy levels and transition rates for electric-dipole, electric-quadrupole, electric-octupole, magnetic-dipole, and magnetic-quadrupole transitions among the levels arising from the $n\ \leq$ 5 configurations in B-like Kr XXXII are…
We investigate the dynamics of matter and optical waves at the early stage of superradiant Rayleigh scattering from Bose-Einstein Condensates. Our analysis is within a spatially dependent quantum model which is capable of providing analytic…
Power storage devices such as batteries are a crucial part of modern technology. The development and use of batteries has accelerated in the past decades, yet there are only a few techniques that allow gathering vital information from…
Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test both the scattering and the potential models. To describe the elastic collision process we…
High-density lithium plasmas are expected to be generated in the Inertial Confinement Fusion (ICF) reactor chamber due to energy deposition of the prompt X-rays and ion debris in the first wall. These dense plasmas are encountered in many…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We present an calculation of the electronic and optical excitations of an isolated polythiophene chain as well as of bulk polythiophene. We use the GW approximation for the electronic self-energy and include excitonic effects by solving the…
In high power RF devices for space, secondary electron emission appears as the main parameter governing the multipactor effect and as well as the e-cloud in large accelerators. Critical experimental activities included development of…
Surface integral equations (SIEs)-based boundary element methods are widely used for analyzing electromagnetic scattering scenarii. However, after discretization of SIEs, the spectrum and eigenvectors of the boundary element matrices are…