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Effective orbital symmetry of CuO: Examination by nonresonant inelastic x-ray scattering

W. B. Wu, N. Hiraoka*, D. J. Huang, S. W. Huang, and K. D. Tsuei

Michel van Veenendaal

Jeroen van den Brink

Y. Sekio and T. Kimura

  • National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan

  • Department of Physics, Northern Illinois University, De Kalb, Illinois 60115, USA and Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA

  • Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstraße 20, 01069 Dresden, Germany

  • Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Osaka, Japan

  • *hiraoka@spring8.or.jp
  • djhuang@nsrrc.org.tw

Phys. Rev. B 88, 205129 – Published 21 November, 2013

DOI: https://doi.org/10.1103/PhysRevB.88.205129

Abstract

We report on measurements of nonresonant inelastic x-ray scattering (NIXS) to unravel the effective symmetry of Cu 3d orbitals in the ground state of CuO. A clear feature of energy loss at about 2 eV exists in the NIXS spectrum, arising from dd excitations; the intensities of these excitations display a pronounced anisotropy. The comparison between the measured angular distributions of scattering and those from theoretical predictions by the tesseral harmonics indicates that, in terms of a hole picture, the lowest-energy dd excitation is the orbital transition x2y2 xy. In addition, the transition x2y2 3z2r2 has an energy higher than x2y2 yz/zx, in contrast to a previous interpretation. Our results imply a large Jahn-Teller-like splitting between x2y2 and 3z2r2 orbitals. The theory assuming a C4h symmetry explains the angular dependence of the NIXS spectra fairly well, implying that this symmetry is a reasonable approximation. This demonstrates that NIXS can provide important information for modeling of the electronic structure of d ions embedded in a complicated crystal field.

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