Density functional theory Studies of condensed Phases of 6d super heavy elements

The solid state properties of 6d Super Heavy Elements (SHEs) was probed using all-electron relativistic density functional theory calculations at different levels of theory. The trends in the equilibrium crystal volumes, bulk moduli, and cohesive energies of Lr–Rg (atomic numbers Z=103–111) bear close resemblance to their 5d homologs. However the last element in the 6d series, Cn, is predicted to be an insulating HCP crystal with a band gap of 1.5–4.4 eV, while its 5d homologue, Hg, is metallic with rhombohedral crystal symmetry. The effects of spin–orbit coupling are discussed.