Electronic structure of delta-plutonium and of single Al, Ga, and Sc impurities in delta-plutonium

Journal Article · Fri Feb 15 04:00:00 EST 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.31.1964· OSTI ID:5942696

Weinberger, P; Boring, A M; Smith, J L

Fully relativistic Korringa-Kohn-Rostoker calculations are reported for delta-Pu (fcc) at the experimentally observed delta-Pu and ..cap alpha..-Pu densities. The calculated band structure at the delta density is compared with previous results. By using the Green's-function approach the density of states (DOS) and the partial local densities of states (PDOS) functions are presented for delta-Pu and for single impurities of Al, Ga, and Sc in delta-Pu. The effects of alloying and the stabilization of the delta phase are discussed in terms of the electronic structure of the host and the impurity PDOS functions. It is found that the impurity DOS functions below E/sub F/ are similar at the delta-Pu density indicating similar changes in the electronic structure of delta-Pu upon alloying with these three metals. The coupling between the impurity p/sup 3/2/ states and the Pu f/sup 5/2/ states, which cut through E/sub F/, should yield diffuse f bands and no sharp Fermi surfaces for these materials. We speculate that the movement of these diffuse f bands relative to the s-d bands leads to less f bonding and the stability of the fcc phase.

• Research Organization: Institut fuer Technische Elektrochemie, Technical University of Vienna, Vienna, Austria
• OSTI ID: 5942696
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 31:4; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ACTINIDES
ALLOTROPY
ALLOYS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
IMPURITIES
METALS
PHASE STUDIES
PLUTONIUM
PLUTONIUM-ALPHA
PLUTONIUM-DELTA
STABILITY
TRANSURANIUM ELEMENTS