Pressure-induced formation of rhodium zigzag chains in the honeycomb rhodate<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>RhO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Hermann, Volker; Biswas, Sananda; Ebad-Allah, J.; Freund, F.; Jesche, Anton; Tsirlin, Alexander A.; Hanfland, Michael; Khomskiî, D. I.; Gegenwart, P.; Valentí, Roser; Kuntscher, C. A.

doi:10.1103/physrevb.100.064105

Cited by 13 publications

(10 citation statements)

References 46 publications

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“…We find that SOC mainly brings the structure further to approximate C 3 symmetry of the honeycomb planes. This effect is in line with other studies of honeycomb ruthenates, iridates and rhodates [73][74][75] and consistent with the approximately C 3 -symmetric magnetic response observed in α-RuCl 3 [11,[76][77][78]. These observations also vindicate our work with a C 3 -simplified version of the obtained magnetic model throughout the discussions in the main text.…”

Section: Further Details Of First-principles Calculationssupporting

confidence: 92%

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

et al. 2021

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We present first-principles results on the magnetoelastic coupling in α-RuCl3 and uncover a striking dependence of the magnetic coupling constants on strain effects. Different magnetic interactions are found to respond very unequally to variations in the lattice, with the Kitaev interaction being the most sensitive. Exact diagonalization results on our magnetoelastic model reproduce recent measurements of the structural Grüneisen parameter and explain the origin of the negative magnetostriction of α-RuCl3, disentangling contributions related to different anisotropic interactions and g factors. Uniaxial strain perpendicular to the honeycomb planes is predicted to reorganize the relative coupling strengths, strongly enhancing the Kitaev interaction while simultaneously weakening the other anisotropic exchanges under compression. Uniaxial strain may therefore pose a fruitful route to experimentally tune α-RuCl3 nearer to the Kitaev limit.

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Section: Further Details Of First-principles Calculationssupporting

confidence: 92%

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

et al. 2021

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“…Several promising candidates with such layered honeycomb structure have since been investigated: Na 2 IrO 3 [3][4][5], α-Li 2 IrO 3 (as also its threedimensional polymorphs) [6,7], and α-RuCl 3 [8,9]. However, it has been revealed that these materials order magnetically [9][10][11][12][13][14][15] due to the presence of Heisenberg and other non-Kitaev terms, and the fingerprint of the Kitaev interactions may only be realized either at higher temperatures or under application of a magnetic field.…”

Section: Introductionmentioning

confidence: 99%

Unusual spin dynamics in the low-temperature magnetically ordered state of Ag3LiIr2O6

et al. 2021

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Recently, there have been contrary claims of Kitaev spin-liquid behavior and ordered behavior in the honeycomb compound Ag 3 LiIr 2 O 6 based on various experimental signatures. Our investigations on this system reveal a low-temperature ordered state with persistent dynamics down to the lowest temperatures. Magnetic order is confirmed by clear oscillations in the muon spin relaxation (μSR) time spectrum below 9 K until 52 mK. Coincidentally in 7 Li nuclear magnetic resonance, a wipeout of the signal is observed below ∼10 K, which again strongly indicates magnetic order in the low-temperature regime. This is supported by our density functional theory calculations which show an appreciable Heisenberg exchange term in the spin Hamiltonian that favors magnetic ordering. The 7 Li shift and spin-lattice relaxation rate also show anomalies at ∼50 K. They are likely related to the onset of dynamic magnetic correlations, but their origin is not completely clear. Detailed analysis of our μSR data is consistent with a coexistence of incommensurate Néel and striped environments. A significant and undiminished dynamical relaxation rate (∼5 MHz) as seen in μSR deep into the ordered phase indicates enhanced quantum fluctuations in the ordered state.

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“…12,13 Moreover, Li2RhO3 undergoes a structural distortion under elevated external pressure resulting in the formation of short Rh-Rh bonds building zigzag chains along the crystallographic a direction. 14 To the best of our knowledge, there is no information in the literature regarding compositions between layered LiRhO2 and Li2RhO3, and the role of Li for the phase formation. Since LiRhO2 of the NaCrS2 type transforms into the tunnel-like γ-MnO2 type rutile-ramsdellite intergrowth structure upon delithiation, which has never been seen for other layered transition metal oxides with alkali metals, further studies about parameters influencing this exotic transformation would be beneficial.…”

Section: Introductionmentioning

confidence: 99%

“…The lithium or rhodium oxides known from the literature adopt crystal structures related to rock salt: LiRhO 2 of the layered NaCrS 2 type, spinel-like LiRhO 2 , or layered, Li-rich compounds of the Li 2 MnO 3 type with a honeycomb-like ordering of Li and Rh atoms. , Moreover, Li 2 RhO 3 undergoes structural distortion under elevated external pressure, resulting in the formation of short Rh–Rh bonds building zigzag chains along the crystallographic a direction …”

Section: Introductionmentioning

confidence: 99%

Comparison of Layered Li(Li_0.2Rh_0.8)O₂ and LiRhO₂ upon Li Removal: Stabilizing Effect of Li Substitution

et al. 2020

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Phase transformations upon delithiation in layered oxides with the NaCrS2 structure type are widely studied for numerous combinations of 3d transition metals because of the application of LiCoO2 and its derivatives as cathode materials in rechargeable Li-ion batteries. However, complete replacement of 3d by 4d transition metals still yields phenomena never seen in compounds containing 3d metals only. In the present work, structural evolution of Li-rich O3-Li(Li0.2Rh0.8)O2, having a mixed occupancy of 20 % Li and 80 % Rh in the metal-oxygen slabs, was studied during electrochemical Li-removal and insertion, and compared with the isostructural stoichiometric LiRhO2. The latter compound undergoes a transformation from the layered NaCrS2 to the tunnel-like rutile-ramsdellite intergrowth structure of the -MnO2 type. Partial replacement of Rh by Li, in contrast, completely prevents this transition, resulting in a reversible cell expansion and shrinkage within the layered structure upon (de)lithiation.Moreover, no anomalously short Rh-O and O-O distances were observed in Lix0(Li0.2Rh0.8)O2 with Rh 4.75+ intermediate valence state at 4.8 V, in contrast to Lix0RhO2 with Rh 4+ at 4.2 V, as confirmed by operando synchrotron XRD and EXAFS studies. We believe that the difference in Li-O and Rh-O covalency is responsible for the observed structural stabilization. The longer and more ionic Li-O bonds in (Li,Rh)O2-layers impede the shortening of oxygen-oxygen distances needed for the transformation to the -MnO2 type, because of a higher negative charge on O-anions connected to Li-cations, and the stronger electrostatic repulsion between them.

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Pressure-induced formation of rhodium zigzag chains in the honeycomb rhodateLi2RhO3

Cited by 13 publications

References 46 publications

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

Unusual spin dynamics in the low-temperature magnetically ordered state of Ag3LiIr2O6

Comparison of Layered Li(Li_0.2Rh_0.8)O₂ and LiRhO₂ upon Li Removal: Stabilizing Effect of Li Substitution

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Pressure-induced formation of rhodium zigzag chains in the honeycomb rhodateLi2RhO3

Cited by 13 publications

References 46 publications

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

Unusual spin dynamics in the low-temperature magnetically ordered state of Ag3LiIr2O6

Comparison of Layered Li(Li0.2Rh0.8)O2 and LiRhO2 upon Li Removal: Stabilizing Effect of Li Substitution

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Comparison of Layered Li(Li_0.2Rh_0.8)O₂ and LiRhO₂ upon Li Removal: Stabilizing Effect of Li Substitution