Related papers: Fermi level influence on the adsorption at semicon…
In high-temperature cuprate superconductors, the anti-ferromagnetic spin fluctuations are thought to have a very important role in naturally producing an attractive interaction between the electrons in the $d$-wave channel. The connection…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
To explore the origin of the Fermi level pinning in germanium we investigate the Ge(001) and Ge(001):H surfaces. The absence of relevant surface states in the case of Ge(001):H should unpin the surface Fermi level. This is not observed. For…
Undesired unintentional doping and doping limits in semiconductors are typically caused by compensating defects with low formation energies. Since the formation energy of a charged defect depends linearly on the Fermi level, doping limits…
The observation of helical surface states in Bi-based three-dimensional topological insulators has been a challenge since their theoretical prediction. The main issue raises when the Fermi level shifts deep into the bulk conduction band due…
It is demonstrated that the Landau diamagnetism of the free electron gas and a monovalent metal can be considered as a Fermi surface effect. Only relatively small number of electron states close to the Fermi surface are diamagnetically…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
The effective mass at the Fermi level is measured in the strongly interacting two-dimensional (2D) electron system in ultra-clean SiGe/Si/SiGe quantum wells in the low-temperature limit in tilted magnetic fields. At low electron densities,…
Trapping a Rydberg atom close to a surface is an important step towards the realisation of many proposals of quantum information or hybrid quantum systems. One of the challenges in these experiments is to overcome the electric field…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
We have employed x-ray spectroscopy to probe the charge changing process only in the bulk of the foil when swift heavy ions pass through it. In contrast, the electromagnetic methods take into account integral effect of the charge changing…
Hydrogen adsorption on delta-Pu (100) and (111) surfaces using the generalized gradient approximation of the density functional theory with Perdew and Wang functionals have been studied at both the spin-polarized level and the…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
The effects of chemical disorder on the electronic and optical properties of semiconductor alloy multilayers are studied based on the tight-binding theory and single-site coherent potential approximation. Due to the quantum confinement of…
The possibility to control electrokinetic transport through carbon and hexagonal boron nitride (hBN) nanotubes has recently opened new avenues for nanofluidic approaches to face outstanding challenges such as energy production and…
Unintentional doping of the active layer is a source for lowered device performance in organic solar cells. The effect of doping is to induce a space-charge region within the active layer, generally resulting in increased recombination…
The doping and frequency evolutions of the incommensurate spin response and the resonance mode are studied based on the scenario of the Fermi surface topology. We use the slave-boson mean-field approach to the $t-t^{\prime}-J$ model and…
In order to realize applications of hydrogen-adsorbed graphene, a main issue is how to control hydrogen adsorption/desorption at room temperature. In this study, we demonstrate the possibility to tune hydrogen adsorption on graphene by…
We investigate the doping-dependence of the Seebeck coefficient, as calculated from the Kelvin formula, for the Fermi Hubbard model using determinantal quantum Monte Carlo simulations. Our key findings are: (1) Besides the expected hole to…