Spectroscopic study of the electronic states of single-crystal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuGeO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Terasaki, Ichiro; Itti, R.; Koshizuka, N.; Hase, Masashi; Tsukada, I.; Uchinokura, K.

doi:10.1103/physrevb.52.295

Cited by 37 publications

(16 citation statements)

References 22 publications

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“…However, that in CuGeO 3 is very small, which could reflect that a Cu atom is electronically isolated from the surrounding O atoms. This experimental evidence supports to Terasaki et al's suggestion [2].…”

Section: Resultssupporting

confidence: 88%

“…Since a spin-Peierls transition at 14K was identified in 1993 [1], the electronic structure of CuGeO 3 has been studied with interest in the strongly correlated system. X-ray photoelectron spectrum has been carried out in order to study their occupied state [2]. X-ray emission spectroscopy (XES) is much more feasible to apply to insulators owing to its photon-in and photon-out process.…”

Section: Introductionmentioning

confidence: 99%

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Resonant Cu L _α,β emission spectra of CuGeO ₃ single crystal

Agui

Guo

Såthe

et al. 2006

Phys. Status Solidi (c)

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The Cu L 2 , 3 XAS and Cu L α,β XES of CuGeO 3 single crystal have been measured. The Cu L α,β XES shows resonant inelastic X-ray scattering (RIXS) behaviour at selected excitation energies near the Cu L 2,3 -edges. The spectral profile consists of the d-d excitations. By investigating the excitation-energy dependence of RIXS spectra, we obtain the information of the electronic structure and determine the nature of the d-d excitations of Cu 3d.

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Resonant Cu L _α,β emission spectra of CuGeO ₃ single crystal

Agui

Guo

Såthe

et al. 2006

Phys. Status Solidi (c)

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“…4 is coincident with that defined in x-ray photoemission experiments of CuGeO 3 . 19 The two broad maxima at 9-11 and 13-15 eV in Fig. 4 with the relation of intensities 2:1 match with the two maxima at 4-7 and 12-14 eV in the work by Terasaki.…”

Section: B Optical Propertiessupporting

confidence: 80%

“…5 the beginning of the absorption peak corresponding to this CT is at 1.38 eV, which is close to the value 1.25 eV defined by Terasaki in the optical reflectivity measurement. 19 The insulating gap obtained in our calculation for this spin configuration ͑2.9 eV͒ is larger than the energy of this transfer. This difference can be attributed to the HF one-determinant approximation, which describes vacant states with less accuracy than occupied ones ͑overestimating the gap value͒.…”

Section: B Optical Propertiesmentioning

confidence: 57%

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Electronic structure and magnetic properties of the spin-Peierls compoundCuGeO3

Zagoulaev

Tupitsyn

1997

Phys. Rev. B

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The detailed calculation of the electronic structure of the spin-Peierls CuGeO 3 crystal was made within the limits of a spin-unrestricted Hartree-Fock method, simplified by means of a complete neglecting of difference overlap approximation. The crystal lattice polarization due to one-particle excitations has been also taken into account to improve the description of the insulating gap and vacant crystal states. This calculation has given the local magnetic moments, ionic charges, crystal valences, and partial densities of states. The correct insulating gap value of about 3 eV was obtained. It was shown that this gap corresponds to the charge transfer from 2 p oxygen to 3d copper atomic orbitals. The nature of several first optical transitions was considered. We have compared our results with those results which have been given by local-density approximation-linear augmented plane-wave and local-density approximation-linear muffin-tin orbital methods. We considered the eight different Néel magnetic states using the expansion of the unit cell. We calculated the total energies of this states and employed them to obtain the values of exchange integrals J c ϭ11.5Ϯ0.3 meV, J b ϭ0.45 Ϯ0.20 meV, J a ϭ0.05Ϯ0.05 meV, which are in good agreement with experimental data on magnetic neutron scattering and x-ray diffraction and antiferromagnetic EPR for this compound. We discuss possible schemes of exchange interactions between spins localized on neighboring Cu atoms. The electronic structure of the same Néel states of CuGeO 3 in a dimerized configuration was determined. We did not find any changes of the band structure for all considered Néel spin states in the dimerization. The dependence of J c as a function of Cu-Cu distance along the c axis was obtained, which enabled us to determine the alternation parameter ␦ϭ0.007 in the linearized model of the dimerized state ͓J c 1,2 ϭJ c (1Ϯ␦)͔. The values of ⌬ SP (␦ϭ0.007)ϭ0.43 meV and ⌬E 0 (␦ϭ0.007)ϭ5ϫ10 Ϫ3 meV were calculated in terms of Bulaevskii's Hartree-Fock analysis.

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