Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa(5) and PuRhGa(5) superconductors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10103806" target="_blank" >RIV/00216208:11320/11:10103806 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/11:00364519

Výsledek na webu

<a href="http://prb.aps.org/abstract/PRB/v83/i15/e155105" target="_blank" >http://prb.aps.org/abstract/PRB/v83/i15/e155105</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.83.155105" target="_blank" >10.1103/PhysRevB.83.155105</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa(5) and PuRhGa(5) superconductors

Popis výsledku v původním jazyce

We report electronic structure calculations of PuCoGa(5) and PuRhGa(5) superconductors. The band structure, electric field gradients, and Fermi surface topologies were investigated using two methods of correlated band theory, namely the conventional static mean-field LDA+U and the local density matrix approximation (LDMA). The latter is based on the Hubbard-I approximation and includes intra-atomic dynamical correlations in a self-consistent manner. Our results show that although LDA+U and LDMA calculations do not significantly modify the Fermi surface topologies compared to LDA, they do lead to a substantial reduction of the f character of the electronic states at the Fermi energy. The calculations indicate presence of a pseudogap in the electronic spectrum. We achieve a good agreement between calculated and experimental nuclear quadrupolar resonance frequencies and a fairly good agreement between calculated and experimental photoemission spectra. Our findings can be important for the

Název v anglickém jazyce

Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa(5) and PuRhGa(5) superconductors

Popis výsledku anglicky

We report electronic structure calculations of PuCoGa(5) and PuRhGa(5) superconductors. The band structure, electric field gradients, and Fermi surface topologies were investigated using two methods of correlated band theory, namely the conventional static mean-field LDA+U and the local density matrix approximation (LDMA). The latter is based on the Hubbard-I approximation and includes intra-atomic dynamical correlations in a self-consistent manner. Our results show that although LDA+U and LDMA calculations do not significantly modify the Fermi surface topologies compared to LDA, they do lead to a substantial reduction of the f character of the electronic states at the Fermi energy. The calculations indicate presence of a pseudogap in the electronic spectrum. We achieve a good agreement between calculated and experimental nuclear quadrupolar resonance frequencies and a fairly good agreement between calculated and experimental photoemission spectra. Our findings can be important for the

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Physical Review B - Condensed Matter and Materials Physics

ISSN

1098-0121

e-ISSN

—

Svazek periodika

83

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

1-7

Kód UT WoS článku

000289190700002

EID výsledku v databázi Scopus

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