Related papers: Morphological characterization of Ge ion implanted…

The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…

Co2FeAl (CFA) thin films with thickness varying from 10 nm to 115 nm have been deposited on MgO(001) substrates by magnetron sputtering and then capped by Ta or Cr layer. X-rays diffraction (XRD) revealed that the cubic $[001]$ CFA axis is…

Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…

Barrium fluoride (BaF2) thin films were prepared by electron beam evaporation technique at room temperature, on glass, Silicon and Aluminum substrates having thickness of 20 nm each. Its structural property and surface morphology were…

The penetration of magnetic flux fronts in the optimally-doped iron-based superconductor Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_2$ ($x = 0.07 \pm 0.005$) is studied by means of magneto-optical imaging and Bitter decoration. The higher-order…

Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…

This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…

The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…

Topography evolution of Si(100) surface due to oblique incidence low energy ion beam sputtering (IBS) is investigated. Experiments were carried out at different elevated temperatures from 20$^{\circ}$C to 450$^{\circ}$C and at each…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

An atomic and electronic structure of the bulk and thin-film morphologies of ZnO were modified using pulsed Bi-ion implantation (1x1017 cm-2 fluence, 70 min exposure under Bi-ion beam, EBi+ = 30 keV, pulsed ion-current density of not more…

The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…

We analyze the surface morphology of metals after plastic deformation over a range of scales from 10 nm to 2 mm, using a combination of atomic force microscopy and scanning white-light interferometry. We demonstrate that an initially smooth…

The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…

The broadening and optical parameters of TiO2/SiO2 transition layers depending on the ion energy have been investigated using the Rutherford Backscattering Spectrometry (RBS) and Ellipstrometry Spectroscopy (ES) methods. The TiO2/SiO2…

X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a…

In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…

The correlation between magnetic and structural properties of Co_{2} FeAl (CFA) thin films of different thickness (10 nm<d< 100 nm) grown at room temperature on MgO-buffered Si/SiO2 substrates and annealed at 600\lyxmathsym{\textdegree}C…

FeSi is a curious example of a $d$-electron system that manifests many of the same phenomena associated with $f$-electron Kondo insulators, including conducting surface states with potentially non-trivial topology. Here we investigate the…