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Relativistic Effects on the Equation-of-State of the Light Actinides

Published online by Cambridge University Press:  26 February 2011

Alexander Landa  and
Per Söderlind
Alexander Landa
Affiliation:
landa1@llnl.gov, Lawrence Livermore National Laboratory, Physics and Advanced Technologies, 7000 East Avenue, L-045, Livermore, CA, 94551, United States, 925-424-3523, 925-422-2851
Per Söderlind
Affiliation:
soderlind1@llnl.gov, Lawrence Livermore National Laboratory, Physics and Advanced Technologies, United States
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Abstract

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 has been calculated from the first-principles density-functional (DFT) theory. 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.

Keywords

actinideelectronic structureU
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ01-09
Copyright
Copyright © Materials Research Society 2006

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References

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