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

Jyoti Gyanchandani, S.K.Sikka
2011 arXiv   pre-print
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→ bcc instead of hcp rightarrow ω→ bcc.
arXiv:1106.3146v1 fatcat:3tmrbl2pr5c4pf6gws76r5mlpu