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Title: RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES

The effect of the relativistic spin-orbit (SO) interaction on the bonding in the early actinides has been investigated by means of electronic-structure calculations. Specifically, the equation of state (EOS) for the face-centered cubic (fcc) model systems of these metals have been calculated from the first-principles density-functional theory (DFT). Traditionally, the SO interaction in electronic-structure methods is implemented as a perturbation to the Hamiltonian that is solved for basis functions that explicitly do not depend on SO coupling. Here this approximation is shown to compare well with the fully relativistic Dirac treatment. It is further shown that SO coupling has a gradually increasing effect on the EOS as one proceeds through the actinides and the effect is diminished as density increases.
Authors:
;
Publication Date:
OSTI Identifier:
887283
Report Number(s):
UCRL-CONF-216957
TRN: US0604234
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Conference
Resource Relation:
Conference: Presented at: 2005 MRS Fall Meeting, Boston, MA, United States, Nov 28 - Dec 01, 2005
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACTINIDES; BONDING; ELECTRONIC STRUCTURE; HAMILTONIANS