RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES
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 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:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 887283
- Report Number(s):
- UCRL-CONF-216957
Journal ID: ISSN 1946-4274; TRN: US0604234
- DOE Contract Number:
- W-7405-ENG-48
- Resource Type:
- Conference
- Resource Relation:
- Journal Volume: 893; 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. doi:10.1557/PROC-0893-JJ01-09.
Landa, A, & Soderlind, P. RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES. United States. https://doi.org/10.1557/PROC-0893-JJ01-09
Landa, A, and Soderlind, P. 2005.
"RELATIVISTIC EFFECTS ON THE EQUATION OF STATE OF THE LIGHT ACTINIDES". United States. https://doi.org/10.1557/PROC-0893-JJ01-09. 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 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.},
doi = {10.1557/PROC-0893-JJ01-09},
url = {https://www.osti.gov/biblio/887283},
journal = {},
issn = {1946-4274},
number = ,
volume = 893,
place = {United States},
year = {Fri Nov 04 00:00:00 EST 2005},
month = {Fri Nov 04 00:00:00 EST 2005}
}
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