Related papers: Fermi level influence on the adsorption at semicon…

Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…

Si-Ge interdiffusion with a high phosphorus doping level was investigated by both experiments and modeling. Ge/Si1-xGex/Ge multi-layer structures with 0.75<x_Ge<1 , a mid-10^18 to low-10^19 cm-3 P doping and a dislocation density of 10^8 to…

At mean-field level the t-J model shows a phase diagram with close analogies to the phase diagram of hole doped cuprates. An order parameter associated with the flux or $d$ charge-density wave ($d$-CDW) phase competes and coexists with…

The photon-absorption edge in a weakly interacting one-dimensional electron gas is studied, treating backscattering of conduction electrons from the core hole exactly. Close to threshold, there is a power-law singularity in the absorption,…

The superconducting, transport, and structural properties of optimally electron-doped BaFe$_{1.9}$Ni$_{0.1}$As$_{2}$ are investigated by combining the electrical resistance and synchrotron X-ray diffraction measurements at high pressures.…

The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…

We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…

Using exact-diagonalization techniques supplemented by a Dyson equation embedding procedure, the transport properties of multilevel quantum dots are investigated in the Kondo regime. The conductance can be decomposed into the contributions…

This study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au$_{120}$ nanoparticle based on the time-dependent density functional tight-binding (TD-DFTB) method. We study…

The fate of the Fermi surface in bulk electron-doped Sr$_{2}$IrO$_{4}$ remains elusive, as does the origin and extension of its pseudogap phase. Here, we use high-resolution angle-resolved photoelectron spectroscopy (ARPES) to investigate…

The large quantum oscillations observed in the thermoelectric power in the antiferromagnetic (AF) state of the heavy-fermion compound CeRh2Si2 disappear suddenly when entering in the polarized paramagnetic (PPM) state at Hc=26.5 T,…

We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…

Optical absorption and reabsorption of light emitted from active regions in nitride laser diodes (LDs) have been shown to reduce the light extraction efficiency of these devices. It was proven that the presence of Si and Mg may considerably…

The effect of doping in the two-dimensional Hubbard model is studied within finite temperature exact diagonalization combined with cluster dynamical mean field theory. By employing a mixed basis involving cluster sites and bath molecular…

Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…

We analyze quantum fluctuation effects at the onset of charge or spin density wave order in two-dimensional metals with an incommensurate $2k_F$ wave vector connecting a single pair of hot spots on the Fermi surface. We compute the momentum…

The electrical resistivity $\rho$ and Hall coefficient R$_H$ of the tetragonal single-layer cuprate Nd-LSCO were measured in magnetic fields up to $H = 37.5$ T, large enough to access the normal state at $T \to 0$, for closely spaced…

In some metals containing a sub-lattice of rare earth or actinide ions, free local $f$ spins at high temperatures dissolve into the sea of quantum conduction electrons at low temperatures, where they become mobile excitations. Once mobile,…

Doping and strain dependences of the electronic structure of the CuO6-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the…