Related papers: Charge Density Refinement of the Si (111) 7x7 Surf…
We report optical spectra of Lu$_5$Ir$_4$Si$_{10}$ and Er$_5$Ir$_4$Si$_{10}$, exhibiting the phenomenon of coexisting superconductivity or antiferromagnetism and charge density wave (CDW) order. We measure the maximum value of the charge…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
Using an atom interferometer, we have measured the static electric polarizability of $^7$Li $\alpha =(24.33 \pm 0.16)\times10^{-30} $ m$^3$ $= 164.19\pm 1.08 $ atomic units with a 0.66% uncertainty. Our experiment, which is similar to an…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Room temperature powder x-ray diffraction measurements have been carried out on polycrystalline samples of CuxV2O5 with x = 0.33, 0.40, 0.50, 0.55 and 0.60, prepared by solid state reaction in evacuated quartz tubes. All the samples were…
The electron-doped Pr(2-x)Ce(x)CuO(4) (PCCO) compound in the pseudogap regime (x~0.15) was investigated using angle-resolved photoemission spectroscopy (ARPES) and the generalized dynamical mean-field theory (DMFT) with the k-dependent…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…
Cesium adsorption on 2x4 GaAs (001) was studied by photoemission and low energy electron diffraction. The different Cs induced changes of the As 3d and Ga 3d core level spectra show that charge transfer is almost complete for Ga surface…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We have fabricated highly-luminescent samples with erbium-doped amorphous silicon sub-oxide (a-SiOx<Er>) layers on SiO2/Si substrates. The layers are designed to provide a resonance with large modal overlap with the active material and with…