相关论文: First-Principles Theory for Schottky Barrier Physi…

The transition metal dichalcogenide ($MX_{2}$, where $M$=Mo, W and $X$=S, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge…

The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…

We develop a phase-space ab-initio formalism to compute Ballistic Electron Emission Spectroscopy current-voltage I(V)'s in a metal-semiconductor interface. We consider injection of electrons into the conduction band for direct bias ($V>0$)…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

Symmetry protected topological (SPT) phases of bosons in $d$ spatial dimensions have been characterized by the action of the protecting global symmetry $G$ on their boundary. The symmetry acts on the boundary in a way that would be…

We report on the fabrication and characterization of quantum dot devices in a Schottky-gated silicon/silicon-germanium two-dimensional electron gas (2DEG). The dots are confined laterally inside an etch-defined channel, while their…

First order phase transitions in the early universe may have left a variety of experimentally accessible imprints. The dynamics of such transitions is governed by the density perturbations caused by the propagation of the bubble wall in the…

For multispecies ions, we study boundary layer solutions of charge conserving Poisson-Boltzmann (CCPB) equations [50] (with a small parameter \k{o}) over a finite one-dimensional (1D) spatial domain, subjected to Robin type boundary…

A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC)…

We present a generalization of Bloch's theorem to finite-range lattice systems of independent fermions, in which translation symmetry is broken only by arbitrary boundary conditions, by providing exact, analytic expressions for all energy…

The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…

We investigate theoretically electrical spin injection at a Schottky contact between a spin-polarized electrode and a non-magnetic semiconductor. Current and electron density spin-polarizations are discussed as functions of barrier energy…

Schr{\"o}dinger-Pauli (SP) theory is a description of electrons in the presence of a static electromagnetic field in which the interaction of the magnetic field with both the orbital and spin moments is explicitly considered. The theory is…

The global-in-time existence and uniqueness of bounded weak solutions to a spinorial matrix drift-diffusion model for semiconductors is proved. Developing the electron density matrix in the Pauli basis, the coefficients (charge density and…

The energy of the electron wave packet interacting with lattice distortion, is considered in anisotropic crystal. Anisotropy of the electron and phonon spectra as well as of the electron-phonon interaction are taken into account. The height…

In this paper, we consider a semiconducting device with an active zone made of a single-layer material. The associated Poisson equation for the electrostatic potential (to be solved in order to perform self-consistent computations) is…

Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…

We developed an analytical theoretical method to determine the microscopical structure of weakly to moderately sheared colloidal suspensions in dilute conditions. The microstructure is described by the static structure factor, obtained by…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…