Resonant x-ray scattering study of magnetic and orbital order in KCuF3

Caciuffo, R. and Paolasini, L. and Sollier, A. and Ghigna, P. and Pavarini, E. and Brink van den, J. and Altarelli, M. (2002) Resonant x-ray scattering study of magnetic and orbital order in KCuF3. Physical Review B: Condensed matter and materials physics, 65 (17). p. 174425. ISSN 1098-0121

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Abstract:	We present the results of resonant x-ray scattering experiments on KCuF3. Structurally forbidden reflections, corresponding to magnetic and 3d-orbital long-range order, have been observed. Integrated intensities have been measured as a function of incident energy, polarization, azimuthal angle, and temperature. By means of ab initio local spin density approximation (LSDA) and local spin density approximation with on-site Coulomb interaction (LSDA+U) calculations we determine the electronic structure of KCuF3 and obtain the resonant x-ray scattering spectrum at the Cu K edge, which shows good agreement with the experimental data. Orbital and spin degrees of freedom are strongly coupled, and the temperature dependence of the intensity of orbital Bragg peaks reveals a correlation between magnetic and orbital order parameters.
Item Type:	Article
Copyright:	© 2002 The American Physical Society
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/37932
Official URL:	http://dx.doi.org/10.1103/PhysRevB.65.174425
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