Quantum materials with strong spin–orbit coupling: challenges and opportunities for materials chemists

Browne, Alexander J.; Krajewska, Aleksandra; Gibbs, Alexandra S.

doi:10.1039/d1tc02070f

Cited by 29 publications

(18 citation statements)

References 145 publications

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“…The solid-state chemistry of systems containing 4d or 5d transition metals is currently of considerable interest. 1 In going from the more commonly studied 3d elements to the 5d elements, the d orbitals become spatially more extended. This results in strong hybridization between the 5d orbitals and neighboring ligand atoms, leading to a large crystal field splitting, Δ.…”

Section: Introductionmentioning

confidence: 99%

Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites

et al. 2022

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The structures and magnetic properties of the Os 4+ (5d 4 ) halides K 2 OsCl 6 , K 2 OsBr 6 , Na 2 OsBr 6 , and Na 2 OsBr 6 •6H 2 O are described. K 2 OsCl 6 and K 2 OsBr 6 have a cubic vacancy-ordered double perovskite structure but undergo different symmetry-lowering structural phase transitions upon cooling associated with a combination of the relative size of the ions and differences in their chemical bonding. The structure of Na 2 OsBr 6 •6H 2 O has been determined for the first time and the thermal stability of this has been established using a combination of in situ diffraction and TGA. Na 2 OsBr 6 •6H 2 O and Na 2 OsBr 6 are isostructural with the analogous iridium chlorides, Na 2 IrCl 6 •6H 2 O and Na 2 IrCl 6 , and dehydration proceeds via different intermediate phases. The magnetic moments of four compounds display a Kotani-like behavior consistent with a J eff = 0 ground state; however, the magnetic susceptibility measurements reveal unusual low temperature properties indicative of a weak magnetic ground state.

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Section: Introductionmentioning

confidence: 99%

Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites

et al. 2022

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“…Where the growth of M γ with respect to μ could maximise at a value of 0.06 au for a state with a very strong transition dipole of 4–4.5 au, M γ can gain even more strength with respect to an increasing H SO , whereby even a moderate spin–orbit component of 60 cm −1 can achieve a T 1 → S 0 transition dipole component of larger than 0.07 au. Should you have a chromophore with significant spin–orbit coupling, like organometallic compounds 85 or large conjugated complexes, 86 dominating contributions can be larger than 0.15 au for a spin–orbit matrix element of 200 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

A first principles examination of phosphorescence

et al. 2022

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“…This feature is known in the literature as "Band inversion" and has been extensively used to classify TIs [12][13][14]. Band inversion is assumed to be induced from band splitting due to strong spin-orbit coupling (SOC) interaction from heavy elements in materials [15][16][17][18][19]. In these systems, SOC can have a significant impact on the band structure and induces an opening gap between the conduction and valence bands thus changing the orbital type.…”

Section: Introductionmentioning

confidence: 99%

Band inversion and quasi-nodal spheres

Gonzalez-Hernandez,

Pinilla,

Uribe

2022

Preprint

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Band inversion is a known feature in a wide range of topological insulators characterized by a change of orbital type around a high symmetry point close to the Fermi level. In some cases of band inversion which are due to the hybridization of the Hamiltonian, the presence of quasi-nodal spheres has been detected. In order to understand this phenomenon, we develop a local effective four-fold Hamiltonian which models the band inversion and reproduces the quasi-nodal sphere. This model shows that the change of orbital type along the quasi-nodal sphere characterizes the topological nature of the material. Using K-theoretical methods we show that the parametrized change of orbital type is equivalent to the strong Fu-Kane-Mele invariant. We corroborate these results with ab-initio calculations for the materials YH3 and CaTe where in both cases the signal of the spin Hall conductivity is localized on the quasi-nodal spheres in momentum space. We conclude that the existence of the quasi-nodal spheres is enforced in systems with band inversion due to orbital hybridization.

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Quantum materials with strong spin–orbit coupling: challenges and opportunities for materials chemists

Abstract: Spin-orbit coupling is a quantum effect that can give rise to exotic electronic and magnetic states in the compounds of the 4d and 5d transition metals. Exploratory synthesis, chemical tuning...

Cited by 29 publications

References 145 publications

Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites

Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites

A first principles examination of phosphorescence

Band inversion and quasi-nodal spheres

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