Theory

Current activities involves electronic structure calculations of various hydrides systems (bulk, surface and interface) and interpretation of obtained results using state-of-art computer codes like WIEN2k, AbInit, Hyperchem or Gaussian.

Physical properties available through electronic structure of periodic crystal structures: density of states (DOS), spatial charge distribution and "atoms in molecules" charge analysis, magnetic moments, hyperfine fields, elastic constants, atomic charges and orbital populations, vibrational and electronic spectra, electrical and moments of inertia, polarisability of molecular structures and clusters.

Structures of interest are hydrides of alkali, earth alkali and transition metals, alanates and borohydrides and some intermetallic compounds.