Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101690
Title: Theoretical evidence of spin-orbital-entangled Jeff= 12 state in the 3d transition metal oxide CuAl2 O4
Authors: Kim, C. H.
Baidya, S.
Cho, H.
Gapontsev, V. V.
Streltsov, S. V.
Khomskii, D. I.
Park, J. -G.
Go, A.
Jin, H.
Issue Date: 2019
Publisher: American Physical Society
Citation: Theoretical evidence of spin-orbital-entangled Jeff= 12 state in the 3d transition metal oxide CuAl2 O4 / C. H. Kim, S. Baidya, H. Cho, et al. — DOI 10.1103/PhysRevB.100.161104 // Physical Review B. — 2019. — Vol. 100. — Iss. 16. — 161104.
Abstract: The spin-orbital-entangled Kramers doublet, known as the Jeff=1/2 pseudospin driven by large spin-orbit coupling (SOC), appears in layered iridates and α-RuCl3, manifesting a relativistic Mott insulating phase. Such entanglement, however, seems barely attainable in 3d transition metal oxides, where the SOC is small and the orbital angular momentum is easily quenched. Based on the density-functional-theory calculations, we report the CuAl2O4 spinel as the possible example of a Jeff=1/2 Mott insulator in 3d transition metal compounds. With the help of strong electron correlations, the Jeff=1/2 state can survive the competition with an orbital-momentum-quenched S=1/2 state in the d9 configuration of CuO4 tetrahedron. From the dynamical mean-field theory calculations, the electron-addition spectra probing unoccupied states are well described by the jeff=1/2 hole state, whereas electron-removal spectra have a rich multiplet structure. The fully relativistic entity found in CuAl2O4 provides insight into the untapped regime where the spin-orbital-entangled Kramers pair coexists with strong electron correlation. © 2019 American Physical Society.
Keywords: BINARY ALLOYS
DENSITY FUNCTIONAL THEORY
ELECTRON CORRELATIONS
ELECTRONS
MEAN FIELD THEORY
METAL INSULATOR TRANSITION
MOTT INSULATORS
PRECIOUS METAL COMPOUNDS
REFRACTORY METAL COMPOUNDS
TRANSITION METAL OXIDES
TRANSITION METALS
3D TRANSITION METAL COMPOUNDS
3D TRANSITION METALS
DYNAMICAL MEAN-FIELD THEORY
MOTT-INSULATING PHASE
MULTIPLET STRUCTURES
ORBITAL ANGULAR MOMENTUM
ORBITAL MOMENTUM
STRONG ELECTRON CORRELATIONS
QUANTUM ENTANGLEMENT
URI: http://hdl.handle.net/10995/101690
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85073625724
PURE ID: 11103765
a8a1cae1-9249-4ae6-872a-38fc56f6d700
ISSN: 24699950
DOI: 10.1103/PhysRevB.100.161104
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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