Ground-state Electronic Structure of Actinide Monocarbides and Mononitrides

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.80.045124· OSTI ID:1004971

Petit, Leon ^[1]; Svane, Axel ^[2]; Szotek, Zdzislawa ^[3]; Temmerman, Walter M ^[3]; Stocks, George Malcolm ^[1]

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1. ORNL
2. University of Aarhus, Denmark
3. Daresbury Laboratory, UK

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f{sup 7}), CmN (f{sup 7}), and AmN (f{sup 6}). The observed sudden increase in lattice parameter from PuN to AmN is found to be related to the localization transition. The calculated valence electron densities of states are in good agreement with photoemission data.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1004971
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 12 Vol. 58; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACTINIDES
APPROXIMATIONS
CARBIDES
COMPLEX MANIFOLDS
CONFIGURATION
ELECTRONIC STRUCTURE
ELECTRONS
GROUND STATES
LATTICE PARAMETERS
NITRIDES
PHOTOEMISSION
VALENCE