相关论文: Negative-U properties for substitutional Au in Si
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
The formation of hydrogen-like muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz and sapphire. By varying the…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…
Size-selected silver clusters on Ag(111) were fabricated with the tip of a scanning tunneling microscope. Unoccupied electron resonances give rise to image contrast and spectral features which shift toward the Fermi level with increasing…
We review the remarkable properties, including superconductivity, charge-density-wave ordering, and metal-insulator transitions, of lead- and potassium-doped barium bismuthate. We discuss some of the early theoretical studies of these…
Resistivity saturation is found on both superconducting and insulating sides of an "avoided" magnetic-field-tuned superconductor-to-insulator transition (H-SIT) in a two-dimensional In/InO$_x$ composite, where the anomalous metallic…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
The method proposed by us in [1], which eliminates obstacles in the application of electrical methods for studying the spin-Hall effect (SHE) by creating a spin unbalance, which generates a charge unbalance, using the form effect without…
The positively charged nitrogen vacancy (NV+) centre in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV+…
The split silicon-vacancy defect (SiV) in diamond is an electrically and optically active color center. Recently, it has been shown that this color center is bright and can be detected at the single defect level. In addition, the SiV defect…
Nitrogen-vacancy (NV) centers in diamond have attracted considerable interest in sensing of weak magnetic fields, such as those created by biological systems. Detecting such feeble signals requires near-surface NV centers, to reduce the…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
We have studied the single-electron transport spectrum of a quantum dot in GaAs/AlGaAs resonant tunneling device. The measured spectrum has irregularities indicating a broken circular symmetry. We model the system with an external potential…
A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We report new measurements of branching fractions for 20 UV and blue lines in the spectrum of neutral silicon (Si I) originating in the 3$s^{2}$3$p$4$s$ $^{3}$P$^{\rm o}_{1,2}$, $^{1}$P$^{\rm o}_{1}$ and 3$s$3$p^{3}$ $^{1}$D$^{\rm o}_{1,2}$…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and…
We report a first-principles theoretical study of hyperfine interactions, zero-point effects and defect energetics of muonium and hydrogen impurities in silicon and germanium. The spin-polarized density functional method is used, with the…