Electronic Structure and Spectral Properties of Am, Cm, and Bk: Charge-Density Self-Consistent LDA Plus HIA Calculations in the FP-LAPW Basis (Article No. 085106)
Abstract
We provide a straightforward and numerically efficient procedure to perform local density approximation Hubbard I (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 f8 value by 0.22.