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Mentré, Olivier; Janod, Étienne; Rabu, Pierre; Hennion, M.; Leclercq-Hugeux, F; Kang, Jin Kyu; Lee, C.; Whangbo, M. H.; Petit, S.

doi:10.1103/physrevb.80.180413

Cited by 40 publications

(74 citation statements)

References 27 publications

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“…In VASP, only the FLL and the related Dudarev's approach 53 to the DCC are available. According to previous studies, 54,55 we select U 3d = 7 eV and find a remarkable agreement with the FPLO FLL results at U 3d = 6 eV (see Table II). The 1 eV difference in U 3d is a typical offset due to the different basis sets (the Coulomb repulsion potential is applied to the atomic 3d orbitals which are basis-dependent).…”

Section: Evaluation Of the Exchange Couplings A Lda-based Modelsupporting

confidence: 52%

“…Another relevant example is BiCu 2 PO 6 with its rungs of the spin ladder running between the structural ribbons. 54,59 Such intricate implementation of the longrange superexchange couplings is an abundant well of surprises, as in the present study. β-Cu 2 V 2 O 7 reveals a spin-1 2 honeycomb lattice, despite lacking any apparent structural features of the honeycomb geometry.…”

Section: Discussionmentioning

confidence: 79%

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β-Cu2V2O7: A spin-1

2010

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We report on band structure calculations and a microscopic model of the low-dimensional magnet β-Cu2V2O7. Magnetic properties of this compound can be described by a spin-1 2 anisotropic honeycomb lattice model with the averaged couplingJ1 = 60 − 66 K. The low symmetry of the crystal structure leads to two inequivalent couplings J1 and J ′ 1 , but this weak spatial anisotropy does not affect the essential physics of the honeycomb spin lattice. The structural realization of the honeycomb lattice is highly non-trivial: the leading interactions J1 and J ′ 1 run via double bridges of VO4 tetrahedra between spatially separated Cu atoms, while the interactions between structural nearest neighbors are negligible. The non-negligible inter-plane coupling J ⊥ ≃ 15 K gives rise to the long-range magnetic ordering at TN ≃ 26 K. Our model simulations improve the fit of the magnetic susceptibility data, compared to the previously assumed spin-chain models. Additionally, the simulated ordering temperature of 27 K is in remarkable agreement with the experiment. Our study evaluates β-Cu2V2O7 as the best available experimental realization of the spin-1 2 Heisenberg model on the honeycomb lattice. We also provide an instructive comparison of different band structure codes and computational approaches to the evaluation of exchange couplings in magnetic insulators.

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Section: Evaluation Of the Exchange Couplings A Lda-based Modelsupporting

confidence: 52%

Section: Discussionmentioning

confidence: 79%

β-Cu2V2O7: A spin-1

2010

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“…However, the gap energy differs significantly from the value of ∆ ∼ 2.9 meV reported by previous thermodynamic measurements. 20,21,23 This discrepancy is potentially resolved by the presence of strong anisotropic interactions neglected in the thermodynamic analysis. Indeed, DM anisotropies are permitted by the crystallographic symmetries of BiCu 2 PO 6 .…”

Section: (Dmrg) Resultsmentioning

confidence: 99%

“…20,[22][23][24] The thermodynamic measurements cannot be interpreted in terms of simple gapped one-dimensional (1D) models, including the J 1 -J 2 chain and the two-leg ladder, but require a combination of frustration and two-leg- ladder geometry. 21,24 Inelastic neutron scattering (INS) measurements on powder samples have reported that BiCu 2 PO 6 has a dispersive spin excitation spectrum with a gap of ∆ = 2.9 meV and that significant frustration is required to describe the powder averaged structure factor. 21 More recent high field magnetization measurements on single crystals have revealed that the critical field for the closing of the spin gap is dependent on the direction of the applied field indicative of strong anisotropic interactions in the magnetic Hamiltonian.…”

Section: 23mentioning

confidence: 99%

Incommensurate dynamic correlations in the quasi-two-dimensional spin liquid BiCu2PO6

et al. 2013

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We report detailed inelastic neutron scattering measurements on single crystals of the frustrated two-leg ladder BiCu2PO6, whose ground state is described as a spin liquid phase with no long-range order down to 6 K. Two branches of steeply dispersing long-lived spin excitations are observed with excitation gaps of ∆1 = 1.90(9) meV and ∆2 = 3.95(8) meV. Significant frustrating nextnearest neighbor interactions along the ladder leg drive the minimum of each excitation branch to incommensurate wavevectors ζ1 = 0.574π and ζ2 = 0.553π for the lower and upper energy branches respectively. The temperature dependence of the excitation spectrum near the gap energy is consistent with thermal activation into singly and doubly degenerate excited states. The observed magnetic excitation spectrum as well as earlier thermodynamic data could be consistently explained by the presence of strong anisotropic interactions in the ground state Hamiltonian.

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“…Magnetic susceptibility and heat capacity measurement on polycrystalline samples showing existence of a $ 34 K spin-gap were analyzed to imply leg-coupling J 1 /k B ¼80 K and leg to rung exchange ratio J 1 =J 2 $ 1 [11]. Furthermore, there might be frustrated coupling between adjacent rungs, which could add interesting new aspects to the spin ladder physics [12]. A schematic diagram of the structure is shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

Crystal growth and characterization of the dilutable frustrated spin-ladder compound Bi(Cu1−xZnx)2PO6

Pomjakushina

Shiroka

Deng

et al. 2010

Journal of Crystal Growth

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a b s t r a c tHigh quality centimeter size single crystals of Bi(Cu 1 À x Zn x ) 2 PO 6 (x ¼ 0%, 1%, 5%) have been successfully grown by the Travelling Solvent Floating Zone (TSFZ) technique. The crystals were grown with a rate of 1 mm/h in a gas mixture of 20% O 2 in Ar. Characterization of the single crystal samples by means of optical microscopy, X-ray powder diffraction, X-ray Laue diffraction, neutron diffraction and magnetization measurement are reported. The magnetic susceptibility w spin ðTÞ, measured from 2 to 300 K, passes a broad maximum around 60 K, followed by an exponential decrease towards lower T, and confirm the formation of a spin singlet ground state at low temperature. At low-temperature a paramagnetic Curie-like upturn quantitatively reflect the increasing Zn-doping level.

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Incommensurate spin correlation driven by frustration inBiCu2PO6

Cited by 40 publications

References 27 publications

β-Cu2V2O7: A spin-1

β-Cu2V2O7: A spin-1

Incommensurate dynamic correlations in the quasi-two-dimensional spin liquid BiCu2PO6

Crystal growth and characterization of the dilutable frustrated spin-ladder compound Bi(Cu1−xZnx)2PO6

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