Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Renold, S.; Heine, Thomas; Weber, Jacques; Meier, P. F.

doi:10.1103/physrevb.67.024501

Cited by 20 publications

(44 citation statements)

References 28 publications

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“…This may indicate slight differences in the orbital shift for different families. The new values for the orbital shift are much closer to what is expected from first principle calculations that predict an orbital shift anisotropy of about 2.4 [36].…”

Section: Contrasting Cu Shift Phenomenologysupporting

confidence: 66%

“…While it is possible that the orbital shift in this direction does depend on the family of materials, there must be an unexplained, residual shift left at the lowest temperatures. Part of the evidence comes from the plot itself (as already mentioned), but also first principle calculations predicted an orbital shift anisotropy of K L, /K L,⊥ ≈ 2.4, a number that appears rather reliable also on general grounds [36], and hints at an orbital term K L, ≈ 0.85%, much closer to what we determine (K L, ≈ 1.05%) from Figure 7. We know from the HgBa 2 CuO 4+δ family, investigated with great care earlier [27,41], that this additional shift is probably present at Hg, as well as planar O, which favors a spin contribution.…”

Section: Discussionsupporting

confidence: 50%

“…Then, the (isotropic) shifts δν relate to interesting effects (Van Vleck and spin effects). Unfortunately, shift referencing in the cuprates varies, i.e., most of the early published NMR work relied on CuCl as a reference, a material that was later shown to have a significant Van Vleck contribution (δν/ν ref = −0.15%) [36]. In order to use the magnitude of the NMR shift to relate to other probes or theory, one has to make sure that the shifts are properly referenced.…”

Section: Frequencies Shifts and Splittingsmentioning

confidence: 99%

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Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

2017

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Nuclear magnetic resonance (NMR) shifts, if stripped of their uncertainties, must hold key information about the electronic fluid in the cuprates. The early shift interpretation that favored a single-fluid scenario will be reviewed, as well as recent experiments that reported its failure. Thereafter, based on literature shift data for planar Cu, a contrasting shift phenomenology for cuprate superconductors is developed, which is very different from the early view while being in agreement with all published data. For example, it will be shown that the hyperfine scenario used up to now is inadequate as a large isotropic shift component is discovered. Furthermore, the changes of the temperature dependences of the shifts above and below the superconducting transitions temperature proceed according to a few rules that were not discussed before. It appears that there can be substantial spin shift at the lowest temperature if the magnetic field is perpendicular to the CuO 2 plane, which points to a localization of spin in the 3d(x 2 − y 2 ) orbital. A simple model is presented based on the most fundamental findings. The analysis must have new consequences for theory of the cuprates.

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Section: Contrasting Cu Shift Phenomenologysupporting

confidence: 66%

Section: Discussionsupporting

confidence: 50%

Section: Frequencies Shifts and Splittingsmentioning

confidence: 99%

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Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

2017

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“…9 ). We display the total experimentally measured magnetic shift, K η (T ) = K Lη + K Sη (T ), which is the sum of a temperature and doping independent orbital part (K Lη ) 14 and the temperature and doping dependent spin part (K Sη ).…”

mentioning

confidence: 99%

Electronic spin susceptibilities and superconductivity inHgBa2CuO4+δfrom nuclear magnetic resonance

Rybicki¹,

Kohlrautz²,

Haase³

et al. 2015

Phys. Rev. B

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Nuclear magnetic resonance (NMR) experiments on single crystals of HgBa2CuO 4+δ are presented that identify two distinct temperature-dependent spin susceptibilities: one is due to a spin component that is temperature-dependent above the critical temperature for superconductivity (Tc) and reflects pseudogap behavior; the other is Fermi-liquid-like in that it is temperature independent above Tc and vanishes rapidly below Tc. In addition, we demonstrate the existence of a third, hitherto undetected spin susceptibility: it is temperature independent at higher temperatures, vanishes at lower temperatures (below T0 ≠ Tc), and changes sign near optimal doping. This susceptibility either arises from the coupling between the two spin components, or it could be given by a distinct third spin component.

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“…As it was done in Ref. 37 63 K L , however, is much smaller than that deduced from the data. The same discrepancy is also observed for hole doped cuprates.…”

Section: E Orbital Shiftsmentioning

confidence: 46%

First principles study of local electronic and magnetic properties in pure and electron-doped Nd₂CuO₄

Bersier¹,

Renold²,

Stoll³

et al. 2006

J. Phys.: Condens. Matter

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The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and spin density distributions, using clusters that comprise up to 13 copper atoms in the CuO2 plane. Electron doping is simulated by two different approaches and the resulting changes in the local charge distribution are studied in detail and compared to the corresponding changes in hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is investigated in detail and good agreement is found with experimental values. In particular the drastic reduction of the main component of the EFG in the electron-doped material with respect to La2CuO4 is explained by a reduction of the occupancy of the 3d 3z 2 −r 2 atomic orbital. Furthermore, the chemical shieldings at the copper nucleus are determined and are compared to results obtained from NMR measurements. The magnetic hyperfine coupling constants are determined from the spin density distribution.

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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications inLa2CuO4

Cited by 20 publications

References 28 publications

Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

Electronic spin susceptibilities and superconductivity inHgBa2CuO4+δfrom nuclear magnetic resonance

First principles study of local electronic and magnetic properties in pure and electron-doped Nd₂CuO₄

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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications inLa2CuO4

Cited by 20 publications

References 28 publications

Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

Contrasting Phenomenology of NMR Shifts in Cuprate Superconductors

Electronic spin susceptibilities and superconductivity inHgBa2CuO4+δfrom nuclear magnetic resonance

First principles study of local electronic and magnetic properties in pure and electron-doped Nd2CuO4

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Product

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First principles study of local electronic and magnetic properties in pure and electron-doped Nd₂CuO₄