Calculated vibration spectrum of calcium hexahydroxodizincate dihydrate (qatranaite).

On the basis of first-principles electronic structure calculations, crystallographic parameters have been refined for calcium hydroxozincate (Qatranaite mineral), and the vibration properties (frequencies and eigenvectors) calculated. A detailed analysis of vibration modes is done, in the context of comparison with infrared and Raman spectra previously available. Special attention is paid to a posteriori symmetry analysis of vibration modes, discussing the latters' attribution to four irreducible representations of the P2/c space group, and to identifying stretchings and bendings of particular chemical bonds, pronounced in different vibrations.

Effect of Ni Substitution on the Structural, Magnetic, and Electronic Structure Properties of GdTb(CoNi) Compounds.

The comprehensive research of magnetic and electronic structure properties of the new class of GdTb(CoNi) compounds, crystallizing in the cubic Laves phase (C15), is reported. The magnetic study was completed with electrical resistivity and electronic structure investigations. The analysis of Arrott plots supplemented by a study of temperature dependency of Landau coefficients revealed that all compounds undergo a magnetic phase transition of the second type.

Band Structure Studies of the RhSn ( = Sc, Y, Lu) Quasiskutteridite Superconductors.

We report on X-ray photoelectron spectroscopy and ab initio electronic structure investigations of the skutterudite-related R5Rh6Sn18 superconductors, where = Sc, Y, and Lu. These compounds crystallise with a tetragonal structure (space group I41/acd) and are characterised by a deficiency of atoms in their formula unit (R5-δRh6Sn18, δ≪1). Recently, we documented that the vacancies δ and atomic local defects (often induced by doping) are a reason for the enhancement in the superconducting transition temperature Tc of these materials, as well as metallic (δ=0) or semimetallic (δ≠0) behaviours in their normal state.

Magnetic Properties and the Electronic Structure of the GdTbCo Compound.

We report on the comprehensive experimental and theoretical studies of magnetic and electronic structural properties of the GdTbCo compound crystallization in the cubic Laves phase (C15). We present new results and compare them to those reported earlier. The magnetic study was completed with electronic structure investigations.

Mixed Valence of Ce and Its Consequences on the Magnetic State of CeRuGa: Electronic Structure Studies.

We report on X-ray photoelectron spectroscopy (XPS) and ab initio electronic structure investigations of a novel intermetallic material Ce 9 Ru 4 Ga 5 . The compound crystallizes with a tetragonal unit cell (space group I4 m m ) that contains three inequivalent Ce atoms sites. The Ce 3 d core level XPS spectra indicated an intermediate valence (IV) of selected Ce ions, in line with the previously reported thermodynamic and spectroscopic data.