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 journalArticle

    11 Citations (Scopus)

    Abstract

    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
    Volume114
    Issue number8
    DOIs
    Publication statusPublished - 2013 Aug 28

    Fingerprint

    chemical bonds
    oxygen
    electron probes
    buckling
    subtraction
    aberration
    elastic scattering
    energy dissipation
    electron energy
    inversions
    transmission electron microscopy
    scanning electron microscopy
    approximation
    scattering

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Haruta, M., Nagai, T., Lugg, N. R., Neish, M. J., Nagao, M., Kurashima, K., ... Kimoto, K. (2013). Atomic resolution chemical bond analysis of oxygen in La 2CuO4 Journal of Applied Physics, 114(8), [083712]. https://doi.org/10.1063/1.4819397

    Atomic resolution chemical bond analysis of oxygen in La 2CuO4 . / Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

    In: Journal of Applied Physics, Vol. 114, No. 8, 083712, 28.08.2013.

    Research output: Contribution to journalArticle

    Haruta, M, Nagai, T, Lugg, NR, Neish, MJ, Nagao, M, Kurashima, K, Allen, LJ, Mizoguchi, T & Kimoto, K 2013, 'Atomic resolution chemical bond analysis of oxygen in La 2CuO4 ', Journal of Applied Physics, vol. 114, no. 8, 083712. https://doi.org/10.1063/1.4819397
    Haruta M, Nagai T, Lugg NR, Neish MJ, Nagao M, Kurashima K et al. Atomic resolution chemical bond analysis of oxygen in La 2CuO4 Journal of Applied Physics. 2013 Aug 28;114(8). 083712. https://doi.org/10.1063/1.4819397
    Haruta, M. ; Nagai, T. ; Lugg, N. R. ; Neish, M. J. ; Nagao, M. ; Kurashima, K. ; Allen, L. J. ; Mizoguchi, T. ; Kimoto, K. / Atomic resolution chemical bond analysis of oxygen in La 2CuO4 In: Journal of Applied Physics. 2013 ; Vol. 114, No. 8.
    @article{4111c86a0c214a4c9332cdaea32a60fb,
    title = "Atomic resolution chemical bond analysis of oxygen in La 2CuO4",
    abstract = "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.",
    author = "M. Haruta and T. Nagai and Lugg, {N. R.} and Neish, {M. J.} and M. Nagao and K. Kurashima and Allen, {L. J.} and T. Mizoguchi and K. Kimoto",
    year = "2013",
    month = "8",
    day = "28",
    doi = "10.1063/1.4819397",
    language = "English",
    volume = "114",
    journal = "Journal of Applied Physics",
    issn = "0021-8979",
    publisher = "American Institute of Physics Publising LLC",
    number = "8",

    }

    TY - JOUR

    T1 - Atomic resolution chemical bond analysis of oxygen in La 2CuO4

    AU - Haruta, M.

    AU - Nagai, T.

    AU - Lugg, N. R.

    AU - Neish, M. J.

    AU - Nagao, M.

    AU - Kurashima, K.

    AU - Allen, L. J.

    AU - Mizoguchi, T.

    AU - Kimoto, K.

    PY - 2013/8/28

    Y1 - 2013/8/28

    N2 - 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.

    AB - 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.

    UR - http://www.scopus.com/inward/record.url?scp=84883850199&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84883850199&partnerID=8YFLogxK

    U2 - 10.1063/1.4819397

    DO - 10.1063/1.4819397

    M3 - Article

    AN - SCOPUS:84883850199

    VL - 114

    JO - Journal of Applied Physics

    JF - Journal of Applied Physics

    SN - 0021-8979

    IS - 8

    M1 - 083712

    ER -