Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis

TL;DR

This paper introduces a numerically efficient, all-electron LDA+HIA method within FP-LAPW for calculating electronic structures of heavy actinides, achieving good agreement with experiments and previous theories.

Contribution

The authors develop a charge density self-consistent LDA+HIA implementation in FP-LAPW that includes spin-orbit interaction without shape approximations, applied to actinides.

Findings

Electronic structure of Am and Cm agrees with LDA+DMFT and experiments.

Charge density calculations predict Bk f charge exceeding atomic integer.

Method is efficient and suitable for heavy actinides.

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 $f^8$ value by 0.22.