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arXiv · 0903.1998

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

Alexander B. Shick·Jindrich Kolorenč·Alexander I. Lichtenstein·Ladislav Havela
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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.

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Alexander B. Shick, Jindrich Kolorenč, Alexander I. Lichtenstein, Ladislav Havela. 2009-03-11. Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis. https://doi.org/10.1103/physrevb.80.085106

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