Atomic resolution chemical bond analysis of oxygen in La 2CuO4

M. Haruta, T. Nagai, N. R. Lugg, M. J. Neish, M. Nagao, K. Kurashima, L. J. Allen, T. Mizoguchi, K. Kimoto

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)


    The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

    Original languageEnglish
    Article number083712
    JournalJournal of Applied Physics
    Issue number8
    Publication statusPublished - 2013 Aug 28

    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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