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

•Accurate all-electron standard and hybrid density function (DFT) calculations was used to model the equilibrium lattice constants, bulk modulus, and band structure of 6d super heavy elements.•Atomic volumes, bulk moduli, cohesive energies are in a one-to-one correspondence with the 5d transition metal homologues,•Scalar relativistic DFT is sufficient to describe the structural and electronic properties of their metallic ground state of Lr–Rg, and•Cn (also known as eka-mercury) is an insulator whose electronic spectrum description requires spin–orbit coupling.

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.