期刊
PHYSICAL REVIEW B
卷 80, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.085106
关键词
americium; APW calculations; berkelium; curium; density functional theory; electronic structure; Hubbard model; magnetic moments; paramagnetic materials; photoelectron spectra; spin-orbit interactions; X-ray absorption spectra
资金
- Grant Agency of Czech Republic [202/07/0644]
- German-Czech Collaboration Program [436TSE113/53/0-1, GACR 202/07/J047]
We provide a straightforward and numerically efficient procedure to perform local-density-approximation+Hubbard I approximation (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented plane-wave (FP-LAPW) method. This implementation is all-electron, includes spin-orbit interaction, and makes no shape approximations for the charge density. The method is applied to calculate selected heavy actinides in the paramagnetic phase. The electronic structure and spectral properties of Am and Cm metals obtained are in agreement with previous dynamical mean-field theory (LDA+DMFT) calculations and with available experimental data. We point out that the charge-density self-consistent LDA+HIA calculations predict the f charge on Bk to exceed the atomic integer f(8) value by 0.22.
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