Related papers: Density functional theory study on effect of NO an…
Recently synthesized 3D materials with Dirac spectrum exhibit peculiar electric transport qualitatively different from its 2D analogue, graphene. Neglecting impuritiy scattering, the real part of the conductivity is strongly frequency…
Epitaxial graphene, grown on SiC(0001) surface, has been widely studied both experimentally and theoretically. It was found that first epitaxial graphene layer in such structures is a buffer layer i.e. there are no characteristic Dirac…
We consider the equilibrium statistical properties of interfaces submitted to competing interactions; a long-range repulsive Coulomb interaction inherent to the charged interface and a short-range, anisotropic, attractive one due to either…
We are honored to dedicate this article to Emmanuel Rashba on the occasion of his 95 birthday. In the ideal disorder-free situation, a two-dimensional band gap insulator has an activation energy for conductivity equal to half the band gap,…
The electronic transport properties of a point-contact system formed by a single Co atom adsorbed on Cu (100) and contacted by a copper tip is evaluated in the presence of intra-atomic Coulomb interactions and spin-orbit coupling. The…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
Amorphous oxide semiconductors (AOSs) have recently gained attention as a promising channel material of back-end-of-line (BEOL)-compatible transistors for monolithic three-dimensional (3D) integrations. However, the degradation in device…
The dynamic density response function, form-factor, and spectral function of a Luttinger liquid with Coulomb electron-electron interaction are studied with the emphasis on the short-range electron correlations. The Coulomb interaction…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Doping stoichiometric SiNx layers (x=[N]/[Si]=1.33) with Si atoms by ultra-low energy ion implantation (ULE-II) and annealing them at different temperatures can significantly impact the switching characteristics. Electrical characterization…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
The quantum Hall effect is investigated in a high-mobility two-dimensional electron gas on the surface of a cylinder. The novel topology leads to a spatially varying filling factor along the current path. The resulting inhomogeneous…
Si(001)-(2$\times$1) surface is one of the many two-dimensional systems of scientific and applied interest. It has two surface state bands (1) anti-bonding pi* band, which has acceptor states and (2) bonding pi band, which has donor states.…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here,…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…