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

TL;DR

This study uses first principles density functional theory to investigate Rutherfordium's structural and electronic properties, revealing its hexagonal close packed structure and unique phase transition sequence under pressure compared to its homologue Hf.

Contribution

It provides the first detailed theoretical analysis of Rutherfordium's properties, including phase transition behavior, using advanced computational methods.

Findings

Rutherfordium crystallizes in a hexagonal close packed structure.

It exhibits metallic character.

Under pressure, Rutherfordium transitions from hcp to bcc phase, differing from Hf.

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.