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)

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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)

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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)

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/GA202%2F07%2F0644" target="_blank" >GA202/07/0644: Korelacemi a neuspořádaností indukované nelokální dynamické fluktuace v kovech a jejich slitinách</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Physical Review. B. Condensed Matter

ISSN

1098-0121

e-ISSN

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Svazek periodika

80

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000269357500025

EID výsledku v databázi Scopus

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