Calculated ground state properties of light actinide metals and their compounds

摘要: Abstract Agreement between calculated and measured atomic volumes, bulk moduli cohesive energies of the light actinide metals establishes combination self-consistent energy band density functional theory as an appropriate description these, last, transition in periodic table. Similar calculations for NaCl-type compounds actinides are able to explain characteristic trends lattice constant modulus. Furthermore, onset ferromagnetic ordering observed relationship magnetic moment are, at least qualitatively, given correctly. Relativistic, particular spin-orbit, effects alter properties dramatically being responsible both large anisotropy predominant orbital moments all which f electrons itinerant. The uranium however, only agreement with experiment when pairing includes contribution.