We present an ab initio procedure for the construction of pseudopotentials accommodated to
a crystal environment under study, which takes into account the response of the core charge …

We have studied silicon-nitrogen bonding states in amorphous SiN x: H alloy films and in
crystalline α-Si 3 N 4 and β-Si 3 N 4 by applying x-ray-emission spectroscopy (XES). We …

An experimental and theoretical study of the electronic structure and the X-ray Si K and Si L
emission bands of 4: 2-coordinated alpha-quartz and 6: 3-coordinated stishovite is …

We suggest several ways of improving pseudopotential transferability within the approach
based on all-electron self-consistent pseudopotentials. Particularly, we show that the …

We have developed a computational technique for the calculation of the binding energies of
the core states of atoms in the bond. We applied this technique to all elements in Ti, V, Zr …

X-ray-absorption near-edge structure (XANES) spectra of a ternary semiconductor CuGaSe
2 at the Cu, Ga, and Se edges were measured and compared with Zn and Se spectra of …

A method for calculating all-electron wavefunctions within the pseudopotential framework is
presented. The phase-shift technique is used to construct valence wavefunctions with the …

Abstract We present Si K, Si L, and Cr K x-ray emission bands of Cr 3 Si, CrSi, and CrSi 2
together with Si K and Si L emission bands of Cr 5 Si 3. The measured spectra are …

The standard procedures for the construction of pseudopotentials for solid-state calculations
are based on potentials transferred from free atoms. For the atomic calculation one has to …

Using polarized x-ray-absorption spectroscopy along with band-structure and real-space
multiple-scattering calculations, we have studied unoccupied states of TiS 2. With respect to …