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Quasimolecular electronic structure of the trimer iridate Ba4NbIr3 O12
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0009-0008-7303-5542
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Number of Authors: 202025 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 111, no 8, article id 085122Article in journal (Refereed) Published
Abstract [en]

The insulating mixed-valent Ir+3.66 compound Ba4NbIr3O12 hosts two holes per Ir3O12 trimer unit. We address the electronic structure via resonant inelastic x-ray scattering (RIXS) at the Ir L3 edge and exact diagonalization. The holes occupy quasimolecular orbitals that are delocalized over a trimer. This gives rise to a rich intra-t2g excitation spectrum that extends from 0.5 eV to energies larger than 2 eV. Furthermore, it yields a strong modulation of the RIXS intensity as a function of the transferred momentum q. A clear fingerprint of the quasimolecular trimer character is the observation of two modulation periods, 2π/d and 2π/2d, where d and 2d denote the intratrimer Ir-Ir distances. We discuss how the specific modulation reflects the character of the wave function of an excited state. Our quantitative analysis shows that spin-orbit coupling λ of about 0.4 eV is decisive for the character of the electronic states, despite a large hopping ta1g of about 0.8 eV. The ground state of a single trimer is described very well by both holes occupying the bonding j=12 orbital, forming a vanishing quasimolecular moment with J=0.

Place, publisher, year, edition, pages
2025. Vol. 111, no 8, article id 085122
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:su:diva-239841DOI: 10.1103/PhysRevB.111.085122ISI: 001448959600010Scopus ID: 2-s2.0-85217205980OAI: oai:DiVA.org:su-239841DiVA, id: diva2:1940492
Available from: 2025-02-26 Created: 2025-02-26 Last updated: 2025-04-30Bibliographically approved
In thesis
1. From Spin Liquids to Cluster Mott Insulators
Open this publication in new window or tab >>From Spin Liquids to Cluster Mott Insulators
2025 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This licentiate thesis is made up of two parts, the first part is concerned with quantum spin liquids and the second part is about RIXS interferometry on cluster Mott insulators. Quantum spin liquids are fascinating phases of matter, which lack long-range magnetic order at zero temperature due to magnetic frustration. They are known to exhibit long-range entanglement and have fractionalized excitations. In this thesis we study spin-orbital liquids. They belong to a family of generalized Kitaev spin liquids, which are exactly solvable models of quantum spin liquids. We generalize the spin-orbital model to a three- and a four-coordinated three-dimensional lattice and study the impact of symmetries and exactly solvable perturbations on the low-energy physics. The second part of the thesis is concerned with cluster Mott insulators, and how they can be probed using resonant inelastic X-ray scattering (RIXS). Cluster Mott insulators are materials in which strong electron-electron interactions force the electrons to localize on clusters of atoms. They thus form “molecules” within the solid, which give rise to interference patterns in the RIXS intensity. These interference patterns do not only inform us about the existence of quasimolecular states, but also about their character. We discuss RIXS interferometry on the trimer iridate Ba4NbIr3O12.

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2025
Keywords
quantum spin liquids, spin-orbital liquids, Kitaev spin liquids, resonant inelastic X-ray scattering, RIXS, cluster Mott insulators
National Category
Physical Sciences Condensed Matter Physics
Research subject
Theoretical Physics
Identifiers
urn:nbn:se:su:diva-242710 (URN)
Presentation
2025-05-22, A4:3001, Fysikum, Albanova universitetscentrum, Roslagstullsbacken 21, Stockholm, 13:00 (English)
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Available from: 2025-04-30 Created: 2025-04-30 Last updated: 2025-04-30Bibliographically approved

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Sandberg, AnnaHermanns, Maria

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