Počet záznamů: 1
Racah materials: role of atomic multiplets and intermediate valence in f-electron systems
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SYSNO ASEP 0471344 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Racah materials: role of atomic multiplets and intermediate valence in f-electron systems Tvůrce(i) Lichtenstein, A.I. (DE)
Kolorenč, Jindřich (FZU-D) RID, ORCID, SAI
Shick, Alexander (FZU-D) RID, ORCID
Katsnelson, M.I. (NL)Zdroj.dok. MRS Advances. - : Springer - ISSN 2059-8521
Roč. 1, č. 44 (2016), s. 2967-2974Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova electronic structure ; photoemission ; Pu Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEP GC15-05872J GA ČR - Grantová agentura ČR Institucionální podpora FZU-D - RVO:68378271 UT WOS 000412658300001 EID SCOPUS 85041288952 DOI https://doi.org/10.1557/adv.2016.358 Anotace The electronic structure of PuB6 was investigated with the aid of a combination of the density functional theory (DFT), and the exact diagonalization (ED) of an auxiliary Anderson impurity model. An intermediate-valence ground state with the f-shell occupation 5.5 is found for the Pu atom. The 5f-shell magnetic moment is completely compensated by the moment carried by electrons in the conduction band. Already in DFT, PuB6 is an insulator with a small amount of holes near the X-point, and with an indirect band gap of approximately 60 meV. This gap becomes direct in DFT+ED calculations supporting the idea of topological Kondo insulator in PuB6. Connection between the electronic structure of PuB6 and δ-Pu is established. We propose that these materials belong to a new class of intermediate-valence Racah materials with a multi-orbital Kondo-like singlet ground state. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2017
Počet záznamů: 1