Spinorbit effects in structural and electronic properties for the solid state of the group14 elements from carbon to superheavy element 114
Abstract
Spinorbit 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 firstprinciples densityfunctional calculations that such effects substantially lower the cohesive energy for solid lead and Uuq (ununquadium, ekalead, nuclear charge 114), by 2.5 eV/atom for the latter and causing a structural change from facecentered cubic at the scalar relativistic to hexagonal close packed at the spinorbit coupled level of theory. This implies that unlike lead (cohesive energy E_{coh}=2.02eV/atom ), Uuq is weakly bound (E_{coh}=0.5eV/atom) , and even less so than solid mercury (E_{coh}=0.7eV/atom) , underpinning the original hypothesis by Pitzer in 1975 [K. Pitzer, J. Chem. Phys. 63, 1033 (1975)10.1063/1.431398] that spinorbit effects lead to chemical inertness of Uuq.
 Publication:

Physical Review B
 Pub Date:
 October 2010
 DOI:
 10.1103/PhysRevB.82.155116
 Bibcode:
 2010PhRvB..82o5116H
 Keywords:

 31.15.aj;
 31.15.am;
 31.15.es;
 31.15.vn;
 Relativistic corrections spinorbit effects fine structure;
 hyperfine structure;
 Relativistic configuration interaction and manybody perturbation calculations;
 Applications of densityfunctional theory;
 Electron correlation calculations for diatomic molecules