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--
- Journal Information:
- Bulletin of the American Physical Society, Journal Name: Bulletin of the American Physical Society Journal Issue: 3 Vol. 38; ISSN BAPSA6; ISSN 0003-0503
- Country of Publication:
- United States
- Language:
- English
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