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Electronic structure and spectral properties of Am, Cm, and Bk: Charge-density self-consistent LDA+HIA calculations in the FP-LAPW basis
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SYSNO ASEP 0328410 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electronic structure and spectral properties of Am, Cm, and Bk: Charge-density self-consistent LDA+HIA calculations in the FP-LAPW basis Title Elektronické struktura a spektrální vlastnosti Am, Cm, Bk: self-konzistentní LDA + HIA výpočtů v FP-LAPW zaklade Author(s) Shick, Alexander (FZU-D) RID, ORCID
Kolorenč, Jindřich (FZU-D) RID, ORCID, SAI
Lichtenstein, A.I. (DE)
Havela, L. (CZ)Number of authors 4 Source Title Physical Review. B - ISSN 1098-0121
Roč. 80, č. 8 (2009), 085106/1-085106/8Number of pages 8 s. Language eng - English Country US - United States Keywords electronic structure ; electron correlations ; photoemission Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GC202/07/J047 GA ČR - Czech Science Foundation (CSF) GA202/07/0644 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z10100520 - FZU-D (2005-2011) UT WOS 000269639300041 DOI 10.1103/PhysRevB.80.085106 Annotation 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 f8 value by 0.22. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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