Crystal-water-induced switching of magnetically active orbitals in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CuCl</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Schmitt, M.; Janson, Oleg; Schmidt, Marcus; Hoffmann, Stefan; Schnelle, Walter; Drechsler, S.‐L.; Rösner, H.

doi:10.1103/physrevb.79.245119

Cited by 29 publications

(24 citation statements)

References 27 publications

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“…19,30,31 Unfortunately, there are no established LSDA+ U parameters for copper oxychlorides, although the recent application of U d = 6.0− 8.5 eV to CuCl 2 and CuCl 2 ·2H 2 O can be used as a reference. 28,29 In our calculations, we employ several representative and physically reasonable values of U d over a wide range, namely, 3.5, 5.5, and 7.5 eV. 34 Below, we will show that all these values lead to qualitatively similar behavior; although the details of the microscopic scenario depend on the U d value used.…”

Section: Methodsmentioning

confidence: 95%

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Structural distortion and frustrated magnetic interactions in the layered copper oxychloride(CuCl)LaNb2O7

Tsirlin

Rösner

2009

Phys. Rev. B

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We present a computational study of the layered copper oxychloride ͑CuCl͒LaNb 2 O 7 that has been recently proposed as a spin-1/2-frustrated square lattice compound. Our results evidence an orbitally degenerate ground state for the reported tetragonal crystal structure and reveal a Jahn-Teller-type structural distortion. This distortion heavily changes the local environment of copper-CuO 2 Cl 2 plaquettes are formed instead of CuO 2 Cl 4 octahedra-and restores the single-orbital scenario typical for copper oxides and oxyhalides. The calculated distortion is consistent with the available diffraction data and the experimental results on the electric field gradients for the Cu and Cl sites. The band structure suggests a complex three-dimensional spin model with the interactions up to the fourth neighbors. Despite the layered structure of ͑CuCl͒LaNb 2 O 7 , the spin system has pronounced one-dimensional features. Yet, sizable interchain interactions lead to the strong frustration and likely cause the spin-gap behavior. Computational estimates of individual exchange couplings are in qualitative agreement with the experimental data.

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Section: Methodsmentioning

confidence: 95%

“…10 The precise value of the U eff parameter for copper oxyhalides is unknown, although a recent study of CuCl 2 and CuCl 2 ·2H 2 O suggests U eff = 4 eV. 28,29 In the present work, we employ the representative value U eff = 4.5 eV, as commonly used for copper oxides ͑see, e.g., Refs. 30-33͒.…”

Section: Methodsmentioning

confidence: 99%

Structural distortion and frustrated magnetic interactions in the layered copper oxychloride(CuCl)LaNb2O7

Tsirlin

Rösner

2009

Phys. Rev. B

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“…In the second (supercell) approach, the correlation effects were treated in a mean-field approximation within the band structure calculations by applying the LSDA+U method. 26 The on-site Coulomb repulsion parameter U d was varied in the 6 − 8 eV range, [27][28][29][30] while the on-site exchange parameter J d was fixed to 1 eV. Total energies for different types of collinear magnetic ordering were obtained within the crystallographic unit cell and the two supercells, doubled along the b or c directions.…”

Section: Methodsmentioning

confidence: 99%

Bridging frustrated-spin-chain and spin-ladder physics: Quasi-one-dimensional magnetism ofBiCu2PO6

Tsirlin¹,

Rousochatzakis

Kasinathan³

et al. 2010

Phys. Rev. B

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We derive and investigate the microscopic model of the quantum magnet BiCu2PO6 using band structure calculations, magnetic susceptibility and high-field magnetization measurements, as well as Exact Diagonalization (ED) and Density-Matrix Renormalization Group (DMRG) techniques. The resulting quasi-one-dimensional spin model is a two-leg antiferromagnetic ladder with frustrating next-nearest-neighbor couplings along the legs. The individual couplings are estimated from band structure calculations and by fitting the magnetic susceptibility with theoretical predictions, obtained using full diagonalizations. The nearest-neighbor leg coupling J1, the rung coupling J4, and one of the next-nearest-neighbor couplings J2 amount to 120 − 150 K, while the second nextnearest-neighbor coupling is J ′ 2 ≃ J2/2. The spin ladders do not match the structural chains, and although the next-nearest-neighbor interactions J2 and J ′ 2 have very similar superexchange pathways, they differ substantially in magnitude due to a tiny difference in the O-O distances and in the arrangement of non-magnetic PO4 tetrahedra. An extensive ED study of the proposed model provides the low-energy excitation spectrum and shows that the system is in the strong rung coupling regime. The strong frustration by the next-nearest-neighbor couplings leads to a triplon branch with an incommensurate minimum. This is further corroborated by a strong-coupling expansion up to second order in the inter-rung coupling. Based on high-field magnetization measurements, we estimate the spin gap of ∆ ≃ 32 K and suggest the likely presence of antisymmetric DzyaloshinskiiMoriya anisotropy and inter-ladder coupling J3. We also provide a tentative description of the physics of BiCu2PO6 in magnetic field, in the light of the low-energy excitation spectra and numerical calculations based on ED and DMRG. In particular, we raise the possibility for a rich interplay between one-and two-component Luttinger liquid phases and a magnetization plateau at 1/2 of the saturation value.

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“…1(b)). Magnetism is dominated by the intra-chain coupling between Cu 2+ (S = 1/2) ions, and competition between ferromagnetic nearest-neighbor interaction and antiferromagnetic next-nearest-neighbor interaction stabilizes the helimagnetic ground state below 24 K. [25][26][27] Recent powder neutron scattering study suggested the cycloidal magnetic order propagating along the b-axis, with spin spiral confined in the bc-plane ( Fig. 1(b)) and propagation vector q ∼ (1, 0.226, 0.5).…”

Section: Introductionmentioning

confidence: 99%

Cupric chlorideCuCl2as anS=12chain multiferroic

et al. 2010

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Magnetoelectric properties were investigated for an S = 1/2 chain antiferromagnet CuCl2, which turns out to be the first example of non-chalcogen based spiral-spin induced multiferroics. Upon the onset of helimagnetic order propagating along the b-axis under zero magnetic field (H), we found emergence of ferroelectric polarization along the c-axis. Application of H along the b-axis leads to spin-flop transition coupled with drastic suppression of ferroelectricity, and rotation of H around the b-axis induces the rotation of spin-spiral plane and associated polarization direction. These behaviors are explained well within the framework of the inverse Dzyaloshinskii-Moriya model, suggesting the robustness of this magnetoelectric coupling mechanism even under the strong quantum fluctuation.

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Crystal-water-induced switching of magnetically active orbitals inCuCl2

Cited by 29 publications

References 27 publications

Structural distortion and frustrated magnetic interactions in the layered copper oxychloride(CuCl)LaNb2O7

Structural distortion and frustrated magnetic interactions in the layered copper oxychloride(CuCl)LaNb2O7

Bridging frustrated-spin-chain and spin-ladder physics: Quasi-one-dimensional magnetism ofBiCu2PO6

Cupric chlorideCuCl2as anS=12chain multiferroic

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