Electronic Structure of the Kitaev Material α-RuCl 3 Probed by Photoemission and Inverse Photoemission Spectroscopies

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Title
Electronic Structure of the Kitaev Material α-RuCl 3 Probed by Photoemission and Inverse Photoemission Spectroscopies
Author(s)
Soobin Sinn; Choong Hyun Kim; Beom Hyun Kim; Kyung Dong Lee; Choong Jae Won; Ji Seop Oh; Moonsup Han; Young Jun Chang; Namjung Hur; Hitoshi Sato; Byeong-Gyu Park; Changyoung Kim; Hyeong-Do Kim; Tae Won Noh
Publication Date
2016-12
Journal
SCIENTIFIC REPORTS, v.6, no., pp.39544 -
Publisher
NATURE PUBLISHING GROUP
Abstract
Recently, α-RuCl3 has attracted much attention as a possible material to realize the honeycomb Kitaev model of a quantum-spin-liquid state. Although the magnetic properties of α-RuCl3 have been extensively studied, its electronic structure, which is strongly related to its Kitaev physics, is poorly understood. Here, the electronic structure of α-RuCl3 was investigated by photoemission (PE) and inverse-photoemission (IPE) spectroscopies. The band gap was directly measured from the PE and IPE spectra and was found to be 1.9 eV, much larger than previously estimated values. Local density approximation (LDA) calculations showed that the on-site Coulomb interaction U could open the band gap without spin-orbit coupling (SOC). However, the SOC should also be incorporated to reproduce the proper gap size, indicating that the interplay between U and SOC plays an essential role. Several features of the PE and IPE spectra could not be explained by the results of LDA calculations. To explain such discrepancies, we performed configuration-interaction calculations for a RuCl6 3− cluster. The experimental data and calculations demonstrated that the 4d compound α-RuCl3 is a Jeff = 1/2 Mott insulator rather than a quasimolecular-orbital insulator. Our study also provides important physical parameters required for verifying the proposed Kitaev physics in α-RuCl3. © The Author(s) 2016
URI
https://pr.ibs.re.kr/handle/8788114/3081
ISSN
2045-2322
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > Journal Papers (저널논문)
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