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Title: Theoretical study of relativistic effects in the electronic structure of Pu

Abstract

We present a theoretical study of atomic and fcc Pu related to the treatment of relativistic effects and equilibrium fcc volume. The unusually large error in the theoretical fcc volume has been recognized as a fundamental problem of metal physics. The commonly employed second variational treatment of the spin-orbit splitting in Pu is found to have a large ({approx_equal}25%) error in dealing with the 6p semicore states but not the 5f states of the Pu atom. In fcc Pu, this error implies a corresponding nontrivial effect on various calculated equilibrium properties including the lattice volume. This points to the importance of correctly treating the localization of the 6p as well as the 5f electronic states in fcc Pu and thereby recognizing the importance of specific relativistic effects for the 6p electrons that appear to have been ignored up to now. (c) 2000 The American Physical Society.

Authors:
 [1];  [2];  [3];  [1];  [4]
  1. U-46, Physics Department, University of Connecticut, Storrs, Connecticut 06269 (United States)
  2. (United States)
  3. (Sri Lanka)
  4. Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)
Publication Date:
OSTI Identifier:
20216419
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 61; Journal Issue: 19; Other Information: PBD: 15 May 2000; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRONIC STRUCTURE; PLUTONIUM; RADIATIVE CORRECTIONS; RELATIVITY THEORY; FCC LATTICES; BAND THEORY; THEORETICAL DATA

Citation Formats

Fernando, G. W., Physics Department, Brookhaven National Laboratory, Upton, New York 11973, Institute of Fundamental Studies, Hantana Road, Kandy,, Sevilla, E. H., and Cooper, Bernard R. Theoretical study of relativistic effects in the electronic structure of Pu. United States: N. p., 2000. Web. doi:10.1103/PhysRevB.61.12562.
Fernando, G. W., Physics Department, Brookhaven National Laboratory, Upton, New York 11973, Institute of Fundamental Studies, Hantana Road, Kandy,, Sevilla, E. H., & Cooper, Bernard R. Theoretical study of relativistic effects in the electronic structure of Pu. United States. doi:10.1103/PhysRevB.61.12562.
Fernando, G. W., Physics Department, Brookhaven National Laboratory, Upton, New York 11973, Institute of Fundamental Studies, Hantana Road, Kandy,, Sevilla, E. H., and Cooper, Bernard R. Mon . "Theoretical study of relativistic effects in the electronic structure of Pu". United States. doi:10.1103/PhysRevB.61.12562.
@article{osti_20216419,
title = {Theoretical study of relativistic effects in the electronic structure of Pu},
author = {Fernando, G. W. and Physics Department, Brookhaven National Laboratory, Upton, New York 11973 and Institute of Fundamental Studies, Hantana Road, Kandy, and Sevilla, E. H. and Cooper, Bernard R.},
abstractNote = {We present a theoretical study of atomic and fcc Pu related to the treatment of relativistic effects and equilibrium fcc volume. The unusually large error in the theoretical fcc volume has been recognized as a fundamental problem of metal physics. The commonly employed second variational treatment of the spin-orbit splitting in Pu is found to have a large ({approx_equal}25%) error in dealing with the 6p semicore states but not the 5f states of the Pu atom. In fcc Pu, this error implies a corresponding nontrivial effect on various calculated equilibrium properties including the lattice volume. This points to the importance of correctly treating the localization of the 6p as well as the 5f electronic states in fcc Pu and thereby recognizing the importance of specific relativistic effects for the 6p electrons that appear to have been ignored up to now. (c) 2000 The American Physical Society.},
doi = {10.1103/PhysRevB.61.12562},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 19,
volume = 61,
place = {United States},
year = {2000},
month = {5}
}