Related papers: Translating XPS Measurement Procedure for Band Ali…

When XPS analyses are performed on insulator surfaces, shift and deformation of spectra peaks typically take place due to the surface charging. To achieve reliable XPS measurements, neutralization techniques have been widely adopted but…

We demonstrate that the interfacial dipole associated with bonding across the SrTiO3/Si heterojunction can be tuned through space charge, thereby enabling the band alignment to be altered via doping. Oxygen impurities in Si act as donors…

Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…

Interfacial bond formation during sputter deposition of metal oxide thin films onto polycarbonate (PC) is investigated by ab initio molecular dynamics simulations and X-ray photoelectron spectroscopy (XPS) analysis of PC | X interfaces (X =…

The unprecedented wide bandgap tunability (~1 eV) of Al$_x$In$_{1-x}$As$_y$Sb$_{1-y}$ latticed-matched to GaSb enables the fabrication of photodetectors over a wide range from near-infrared to mid-infrared. In this paper, the valence…

A new technical method is developed for soft x-ray spectroscopy of near-edge x-ray absorption fine structure (NEXAFS). The measurement is performed with continuously rotating linearly polarized light over 2$\pi$, generated by a segmented…

Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…

Band profiles of electronic devices are of fundamental importance in determining their properties. A technique that can map the band profile of both the interior and edges of a device at the nanometer scale is highly demanded. Conventional…

X-ray photoelectron spectroscopy (XPS) is a widely used technique for chemical analysis of solid surfaces, sensitive to the chemical environments of atoms via core-level binding energy shifts. While modern instruments allow experimental…

Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…

The band gaps of a few selected semiconductors/insulators are obtained from the self-consistent solution of the Hedin's equations. Two different schemes to include the vertex corrections are studied: (i) the vertex function of the…

As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…

X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…

In laboratory experiments that impose shear deformation on partially molten aggregates of initially uniform porosity, melt segregates into high-porosity sheets (bands in cross-section). The bands emerge at 15-20 degrees to the shear plane.…

Knowledge of x-ray attenuation is essential for developing and evaluating x-ray imaging technologies. For instance, techniques to distinguish between cysts and solid tumours at mammography screening would be highly desirable to reduce…

Automatic discovery and curve fitting of absorption bands in hyperspectral data can enable the analyst to identify materials present in a scene by comparison with library spectra. This procedure is common in laboratory spectra, but is…

Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…

Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…

Angle-resolved soft x-ray measurements made at the boron K-edge in single crystal MgB2 provide new insights into the B-2p local partial density of both unoccupied and occupied band states. The strong variation of absorption with incident…