RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES
Abstract
The effect of the relativistic spinorbit (SO) interaction on the bonding in the early actinides has been investigated by means of electronicstructure calculations. Specifically, the equation of state (EOS) for the facecentered cubic (fcc) model systems of these metals have been calculated from the firstprinciples densityfunctional theory (DFT). Traditionally, the SO interaction in electronicstructure 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:
 Research Org.:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 887283
 Report Number(s):
 UCRLCONF216957
TRN: US0604234
 DOE Contract Number:
 W7405ENG48
 Resource Type:
 Conference
 Resource Relation:
 Conference: Presented at: 2005 MRS Fall Meeting, Boston, MA, United States, Nov 28  Dec 01, 2005
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACTINIDES; BONDING; ELECTRONIC STRUCTURE; HAMILTONIANS
Citation Formats
Landa, A, and Soderlind, P. RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES. United States: N. p., 2005.
Web.
Landa, A, & Soderlind, P. RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES. United States.
Landa, A, and Soderlind, P. 2005.
"RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES". United States.
doi:. https://www.osti.gov/servlets/purl/887283.
@article{osti_887283,
title = {RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES},
author = {Landa, A and Soderlind, P},
abstractNote = {The effect of the relativistic spinorbit (SO) interaction on the bonding in the early actinides has been investigated by means of electronicstructure calculations. Specifically, the equation of state (EOS) for the facecentered cubic (fcc) model systems of these metals have been calculated from the firstprinciples densityfunctional theory (DFT). Traditionally, the SO interaction in electronicstructure 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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2005,
month =
}

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