Interplay of spin-orbit coupling and hybridization in 
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 and 
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Calder, Stuart; Singh, David J.; Garlea, V. Ovidiu; Lumsden, M. D.; Shi, Youguo; Yamaura, Kazunari; Christianson, A. D.

doi:10.1103/physrevb.96.184426

Cited by 18 publications

(10 citation statements)

References 29 publications

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“…We note that the very small energy difference between ferromagnetic and antiferromagnetic orderings means that the inter-site exchange couplings are small, which is the reason for inferring weak magnetic interactions. As noted previously [72,73], in 4d and 5d double perovskites, oxygen takes a substantial spin polarization leading to effective MO 6 octahedral magnetic clusters.…”

Section: Magnetic Orderingsupporting

confidence: 64%

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates

et al. 2018

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Motivated by RIXS experiments on a wide range of complex heavy oxides, including rhenates, osmates, and iridates, we discuss the theory of RIXS for site-localized t2g orbital systems with strong spin-orbit coupling. For such systems, we present exact diagonalization results for the spectrum at different electron fillings, showing that it accesses "single-particle" and "multi-particle" excitations. This leads to a simple picture for the energies and intensities of the RIXS spectra in Mott insulators such as double perovskites which feature highly localized electrons, and yields estimates of the spin-orbit coupling and Hund's coupling in correlated 5d oxides. We present new higher resolution RIXS data at the Re-L3 edge in Ba2YReO6 which finds a previously unresolved peak splitting, providing further confirmation of our theoretical predictions. Using ab initio electronic structure calculations on Ba2MReO6 (with M=Re, Os, Ir) we show that while the atomic limit yields a reasonable effective Hamiltonian description of the experimental observations, effects such as t2g-eg interactions and hybridization with oxygen are important. Our ab initio estimate for the strength of the intersite exchange coupling shows that, compared to the d 3 systems, the exchange is one or two orders of magnitude weaker in the d 2 and d 4 materials, which may partly explain the suppression of long-range magnetic order in the latter compounds. As a way to interpolate between the sitelocalized picture and our electronic structure band calculations, we discuss the spin-orbital levels of the MO6 cluster. This suggests a possible role for intracluster excitons in Ba2YIrO6 which may lead to a weak breakdown of the atomic J eff = 0 picture and to small magnetic moments. arXiv:1804.02006v2 [cond-mat.str-el]

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Section: Magnetic Orderingsupporting

confidence: 64%

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates

et al. 2018

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“…This observation of significantly large magnetic moments on individual Ir 5+ ion immediately refutes the nonmagnetic J ef f =0 ground state proposition, and thus, an isolated atom-like description of Iridium in SLIO, and establishes SLIO as a magnetically 3-dimensional (3D) system, consistent with the previously reported isostructural columnar spin-chain compounds [20,[59][60][61]. Further, this large value of Ir 5+ magnetic moment strongly endorses only an intermediate effective SOC picture [62,63] in SLIO, thereby opposing the anticipated higher atomic Ir-SOC picture in this compound.…”

Section: E DC Magnetic Susceptibility and Spin Polarized Dft Calculat...supporting

confidence: 85%

Sr$_3$LiIrO$_6$: a potential quantum spin liquid candidate in the one dimensional $d^4$ iridate family

Bandyopadhyay¹,

Chakraborty²,

Bhowal³

et al. 2021

Preprint

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Spin-orbit coupling (SOC) offers a large variety of novel and extraordinary magnetic and electronic properties in otherwise 'ordinary pool' of heavy ion oxides. Here we present a detailed study on an apparently isolated hexagonal 2H spin-chain d 4 iridate Sr3LiIrO6 (SLIO) with geometric frustration. Our structural studies clearly reveal perfect Li-Ir chemical order in this compound. Our combined experimental and ab-initio electronic structure investigations establish a magnetic ground state with finite Ir 5+ magnetic moments in this compound, contrary to the anticipated nonmagnetic J=0 state. Furthermore, the dc magnetic susceptibility (χ), heat capacity (Cp) and spin-polarized density functional theory (DFT) studies unravel that despite having noticeable antiferromagnetic correlation among the Ir 5+ local moments, this SLIO system evades any kind of magnetic ordering down to at least 2 K due to geometrical frustration, arising from the comparable interchain Ir-O-O-Ir superexchange interaction strengths, hence promoting SLIO as a potential quantum spin liquid candidate.

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“…For example, the pyrochlore Cd 2 Os 2 O 7 has been shown to display a multiplespin-flip magnetic excitation [3], and the perovskite NaOsO 3 has been shown to go through a metal-insulator transition, driven by magnetic correlations [4]. In addition, the double perovskites Ca 3 LiOsO 6 and Ba 2 YOsO 6 have been shown to host a spin-orbit entangled J = 3/2 electronic ground state [5,6]. Further systems continue to be reported, but as can be seen, in comparison to iridates, exploration of the condensed matter physics of osmates remains in its infancy.…”

mentioning

confidence: 99%

Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Regoutz

Ganose

Blumenthal

et al. 2019

Phys. Rev. Materials

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Theory and experiment are combined to gain an understanding of the electronic properties of OsO 2 , a poorly studied metallic oxide that crystallizes in the rutile structure. Hard and soft valence-band x-ray photoemission spectra of OsO 2 single crystals are in broad agreement with the results of density-functional-theory calculations, aside from a feature shifted to high binding energy of the conduction band. The energy shift corresponds to the conduction electron plasmon energy measured by reflection electron energy loss spectroscopy. The plasmon satellite is reproduced by many-body perturbation theory.

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Interplay of spin-orbit coupling and hybridization in Ca3LiOsO6 and Ca3LiRuO6

Cited by 18 publications

References 29 publications

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates

Sr$_3$LiIrO$_6$: a potential quantum spin liquid candidate in the one dimensional $d^4$ iridate family

Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

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