Theoretical study of relativistic effects in the electronic structure of Pu

Journal Article · Mon May 15 00:00:00 EDT 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.61.12562· OSTI ID:20216419

Fernando, G W ^[1]; Sevilla, E H ^[1]; Cooper, Bernard R ^[2]

---

1. U-46, Physics Department, University of Connecticut, Storrs, Connecticut 06269 (United States)
2. Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

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.

• OSTI ID: 20216419
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 61, Issue 19; Other Information: PBD: 15 May 2000; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
PLUTONIUM
RADIATIVE CORRECTIONS
RELATIVITY THEORY
FCC LATTICES
BAND THEORY
THEORETICAL DATA