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.