Electronic Structure and Spectral Properties of Am, Cm, and Bk: Charge-Density Self-Consistent LDA Plus HIA Calculations in the FP-LAPW Basis (Article No. 085106)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F09%3A00206263" target="_blank" >RIV/00216208:11320/09:00206263 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Electronic Structure and Spectral Properties of Am, Cm, and Bk: Charge-Density Self-Consistent LDA Plus HIA Calculations in the FP-LAPW Basis (Article No. 085106)
Original language description
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 predictthe 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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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA202%2F07%2F0644" target="_blank" >GA202/07/0644: Correlations and disorder induced nonlocal dynamical fluctuations in metals and their alloys</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review. B. Condensed Matter
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
000269357500025
EID of the result in the Scopus database
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