相关论文: Atomic scale localization of Kohn-Sham wavefunctio…

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…

First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…

Atom specific valence electronic structures at interface are elucidated successfully using soft x-ray absorption and emission spectroscopy. In order to demonstrate the versatility of this method, we investigated SiO2/Si interface as a…

We present a current and charge conserving theory for the low frequency admittance of a two-dimensional electron gas connected to ideal metallic contacts and subject to a quantizing magnetic field. In the framework of the edge-channel…

We find that electron states at the bottom of the conduction bands of covalent semiconductors are distributed mainly in the interstitial channels and that this floating nature leads to the band-gap variation and the anisotropic effective…

A technique is developed which allows for the detailed mapping of the electronic wave function in two-dimensional electron gases with low-temperature mobilities up to 15E6 cm^2/Vs. Thin ("delta") layers of aluminium are placed into the…

We determined the interface state density ($D_{\rm it}$) distributions in the vicinity of the conduction band edge in silicon carbide (SiC) metal-oxide-semiconductor (MOS) structures by reproducing the experimental current-voltage…

The demonstration of universal quantum logic operations near the fault-tolerance threshold establishes ion-implanted near-surface donor atoms as a plausible platform for scalable quantum computing in silicon. The next technological step…

We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…

Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…

We study electron transport at the edge of a generic disordered two-dimensional topological insulator, where some channels are topologically protected from backscattering. Assuming the total number of channels is large, we consider the edge…

SiC based metal-oxide-semiconductor field-effect transistors (MOSFETs) have gained a significant importance in power electronics applications. However, electrically active defects at the SiC/SiO$_2$ interface degrade the ideal behavior of…

Transport measurements of the two-dimensional electron gas (2DEG) at the LaAlO$_3$/SrTiO$_3$ interface have found a density of carriers much lower than expected from the "polar catastrophe" arguments. From a detail density-functional study,…

We introduce a first-principles study to clarify the carrier-scattering property at the SiC/SiO$_2$. Interestingly, the electron transport at the conduction-band edge is significantly affected by the introduction of oxygen, even though…

The ground state energy and the extend of the wavefunction of a negatively charged donor (D-) located near a semiconductor-metal or a semiconductor-dielectric interface is obtained. We apply the effective mass approximation and use a…

With the development of affordable aberration-correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive…

4H Silicon Carbide (4H-SiC) combines many attractive properties such as a high carrier mobility, a wide bandgap, and a high thermal conductivity, making it an ideal candidate for high-power electronic devices. However, a primary challenge…

Laboratory measurements of unpolarized and polarized absorption spectra of various samples and crystal stuctures of silicon carbide (SiC) are presented from 1200--35,000 cm$^{-1}$ ($\lambda \sim$ 8--0.28 $\mu$m) and used to improve the…