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

A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…

We study the first-passage-time (FPT) properties of an active Brownian particle under stochastic resetting to its initial configuration, comprising its position and orientation, to reach an absorbing wall in two dimensions. Coupling a…

We have studied the finite bias transport properties of a 2H-1T' MoS$_2$ lateral metal-semiconductor (M-S) junction by non-equilibrium Green's functions calculations, aimed at contacting the 2D channel in a field effect transistor. Our…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

Several consecutive experiments are described with a printed circuit board PCB set-up, especially designed for these experiments. Doing the consecutive experimental tasks opens up possibility to determine the value of electron charge $q_e.$…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…

In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…

In this paper we carry out a theoretical and experimental study of the nature of graphene/semiconductor Schottky contact. We present a simple and parameter-free carrier transport model of graphene/semiconductor Schottky contact derived from…

Consider a system of $N$ bosons in three dimensions interacting via a repulsive short range pair potential $N^2V(N(x_i-x_j))$, where $\bx=(x_1, >..., x_N)$ denotes the positions of the particles. Let $H_N$ denote the Hamiltonian of the…

Investigations on the internal one-particle density matrix in the case of Bose-Einstein condensates with a finite number ($N$) of particles in a harmonic potential are performed. We solve the eigenvalue problem of the…

The self-consistent field theory (SCFT) is a powerful framework for the study of the phase behavior and structural properties of many-body systems. In particular, polymeric SCFT has been successfully applied to inhomogeneous polymeric…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

Layered transition metal dichalcogenide (TMD) materials, i.e. 1T-TiSe$_2$ and 2H-NbSe$_2$, harbor a second order charge density wave (CDW) transition where phonons play a key role for the periodic modulations of conduction electron…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…

Due to large difference in effective masses of light and heavy holes it is usually supposed that the above-barrier current in Schottky barriers on p-type semiconductor is controlled only by the heavy holes. However, in real structures,…

In AdS/CFT, how is the bulk first law realized in the boundary CFT? Recently, Faulkner et al. showed that in certain holographic contexts, the bulk first law has a precise microscopic interpretation as a first law of entanglement entropy in…

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…

A new analytical model based on the WKB approximation for MOSFET-like one-dimensional ballistic transistors with Schottky-Barrier contacts has been developed for the drain current. By using a proper approximation of both the Fermi-Dirac…