Density functional calculations of Hubbard parameter in actinide series
Journal Article
·
· Bulletin of the American Physical Society
OSTI ID:281971
The calculations of Hubbard parameter, U, which defines the polar state formation energy of the reaction 2(5f{sup n} 6d{sup 1} 7d{sup 2}) {yields} 5f{sup n-1} 6d{sup 2}7s{sup 2} + 5f{sup n+1} 7s{sup 2} for the actinide atoms, Th-No, have been carried out using the self-interaction-corrected (SIC) quasi-relativistic local spin density (LSD) functional due to Perdew and Zunger. Based on the available bandwidth calculations for the 5f metals and its monotonically decreasing trend with increasing nuclear charge it is predicted that the 5f state is iterent in Th-Np beyond which it becomes localized. These calculations agree with the conclusions drawn earlier by Johansson using the semiempirical data.
- OSTI ID:
- 281971
- Report Number(s):
- CONF-9305421-; ISSN 0003-0503; TRN: 96:002197-0463
- Journal Information:
- Bulletin of the American Physical Society, Vol. 38, Issue 3; Conference: 1993 American Physical Society annual meeting on atomic, molecular, and topical physics, Reno, NV (United States), 16-19 May 1993; Other Information: PBD: May 1993
- Country of Publication:
- United States
- Language:
- English
Similar Records
LOW-LYING LEVELS IN CERTAIN ACTINIDE ATOMS
Final Technical Report
Excitation energies, polarizabilities, multipole transition rates, and lifetimes in Th IV
Journal Article
·
Mon Jan 15 00:00:00 EST 1962
· Physical Review (U.S.) Superseded in part by Phys. Rev. A, Phys. Rev. B: Solid State, Phys. Rev. C, and Phys. Rev. D
·
OSTI ID:281971
Final Technical Report
Technical Report
·
Tue May 22 00:00:00 EDT 2012
·
OSTI ID:281971
Excitation energies, polarizabilities, multipole transition rates, and lifetimes in Th IV
Journal Article
·
Sun Oct 15 00:00:00 EDT 2006
· Physical Review. A
·
OSTI ID:281971