Structural Properties of of Group IV B Element Rutherfordium by First Principles Theory

Abstract

The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared with the known experimental and theoretical properties of its homologue Hf. It is found that it will crystallize in the hexagonal close packed structure with metallic character. However, under pressure, it will have different sequence of phase transitions than Hf: hcp\rightarrow bcc instead of hcp\ rightarrow {\omega}\rightarrow bcc.