期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 171, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2019.109270
关键词
Actinides; Effective Coulomb interaction; Linear response; DFT plus U
资金
- Science Challenge Project of China [TZ2016004]
- National Natural Science Foundation of China [21771167, 11874329, 21601167]
- CAEP project [TCGH0708]
The effective on-site Coulomb interaction (Hubbard U) between 5f electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The value of Hubbard U seldom relies on the exchange-correlation functional, spin-orbital coupling, and magnetic state, but depends on the neighbor distance and actinide element. In particular, a pronounced dependence of Hubbard U on the Wyckoff position is shown for beta-U. We find an abrupt increase of Hubbard U from alpha-Pu to alpha-Am along the actinide series, which is similar to that of atomic volume. Within local-density approximation or generalized gradient approximation of Perdew-Burke-Ernzerhof revised for solids, the calculated structural properties from DFT + U with U from linear response calculation are in good agreement with the experimental data.
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