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

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...

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Veröffentlicht in:	arXiv.org 2011-06
Hauptverfasser:	Gyanchandani, Jyoti, Sikka, S K
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory First principles Homology Phase transitions Properties (attributes) Relativistic theory Rutherfordium Spin-orbit interactions
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description	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.
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subjects	Density functional theory First principles Homology Phase transitions Properties (attributes) Relativistic theory Rutherfordium Spin-orbit interactions
title	Structural Properties of of Group IV B Element Rutherfordium by First Principles Theory
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