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

0328410 - FZÚ 2010 RIV US eng J - Journal Article
Shick, Alexander - Kolorenč, Jindřich - Lichtenstein, A.I. - Havela, L.
Electronic structure and spectral properties of Am, Cm, and Bk: Charge-density self-consistent LDA+HIA calculations in the FP-LAPW basis.
[Elektronické struktura a spektrální vlastnosti Am, Cm, Bk: self-konzistentní LDA + HIA výpočtů v FP-LAPW zaklade.]
Physical Review. B. Roč. 80, č. 8 (2009), 085106/1-085106/8. ISSN 1098-0121
R&D Projects: GA ČR GC202/07/J047; GA ČR GA202/07/0644
Institutional research plan: CEZ:AV0Z10100520
Keywords : electronic structure * electron correlations * photoemission
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.475, year: 2009

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.

Poskytujeme jednoduché a efektivní postup početně provádět localni-hustota-aproximace Hubbard + I (LDA + HIA) výpočty, včetně self-konzistenci během nabíjení hustotu, do FP-LAPW metoda . Toto provedení je vše-elektron, zahrnuje spin-orbit interakce, a nečiní tvar aproximace pro nabíjení hustotu. Tato metoda se používá k výpočtu vybraných těžkých aktinidy v paramagnetický fáze. Elektronické struktury a spektrálních vlastností Am a Cm kovy získané jsou ve shodě s předchozími LDA + DMFT výpočty a dostupná experimentální data.
Permanent Link: http://hdl.handle.net/11104/0174731