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

Result code in IS VaVaI

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Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

80

Issue of the periodical within the volume

8

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000269639300041

EID of the result in the Scopus database

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