Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114

Andreas Hermann, Juergen Furthmueller, Heinz W. Gaeggeler, Peter Schwerdtfeger

Research output: Contribution to journalArticlepeer-review

Abstract

Spin-orbit effects approximately scale like Z(2) and therefore become very important in the bonding of the heavier p-group elements in the periodic table. Here we show by first-principles density-functional calculations that such effects substantially lower the cohesive energy for solid lead and Uuq (ununquadium, eka-lead, nuclear charge 114), by 2.5 eV/atom for the latter and causing a structural change from face-centered cubic at the scalar relativistic to hexagonal close packed at the spin-orbit coupled level of theory. This implies that unlike lead (cohesive energy E(coh) = 2.02 eV/atom), Uuq is weakly bound (E(coh) = 0.5 eV/atom), and even less so than solid mercury (E(coh)= 0.7 eV/atom), underpinning the original hypothesis by Pitzer in 1975 [K. Pitzer, J. Chem. Phys. 63, 1033 (1975)] that spin-orbit effects lead to chemical inertness of Uuq.

Original languageEnglish
Article number155116
Number of pages8
JournalPhysical review B: Condensed matter and materials physics
Volume82
Issue number15
DOIs
Publication statusPublished - 8 Oct 2010

Keywords

  • GENERALIZED GRADIENT APPROXIMATION
  • BRILLOUIN-ZONE INTEGRATIONS
  • AUGMENTED-WAVE METHOD
  • PSEUDOPOTENTIAL CALCULATIONS
  • ENERGY-BANDS
  • LEAD
  • CHEMISTRY
  • MOLECULES
  • DIFFRACTION
  • SURFACES

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