Charge Doping and Quantum Monte Carlo of NiO

ORAL

Abstract

NiO is a Mott insulator that orders antiferromagnetically below 520 K1. The transition temperature drops with Li-doping and becomes first ferrimagnetic and later antiferromagnetic with a Néel temperature of 9 K2. Despite intense study of NiO and other Mott insulators, the evolution of correlations with charge doping, which give rise to spectacular phenomena (including superconductivity in cuprates), is poorly understood to date. Here, we combine atomic layer-by-layer molecular beam epitaxy growth of charge doped NiO with density functional theory (DFT) and Quantum Monte Carlo (QMC) simulations. We analyze the band gap with spectroscopic ellipsometry as a function of hole (K) and electron (In) doping, and compare the results with DFT and QMC. Moreover, we measure the distortion of the lattice caused by the large K with extended x-ray absorption fine structure and find a distortion much larger than predicted by DFT.

1 D. Alders et al., EPL 32 (3), 259 (1995)
2 P. T. Barton et al., Chem. Eur. J. 19 (43), 14521 (2013)

*Supported by the U.S. DOE, Office of Science, BES, Materials Sciences and Engineering Division, as part of the Comp. Materials Sciences Program and Center for Predictive Simulation of Functional Materials

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Presenters

  • Friederike Wrobel

    • Argonne National Laboratory

Authors

  • Friederike Wrobel

    • Argonne National Laboratory

  • Changhee Sohn

    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Lab
    • Materials Sciences and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Hyeondeok Shin

    • Computational Science Division, Argonne National Laboratory
    • Argonne National Laboratory

  • George Sterbinsky

    • Advanced Photon Source, Argonne National Laboratory
    • Argonne National Laboratory

  • Anouar Benali

    • Argonne National Laboratory
    • Computational Science Division, Argonne National Laboratory

  • Panchapakesan Ganesh

    • Oak Ridge National Laboratory

  • Olle Heinonen

    • Argonne National Laboratory
    • Materials Science Division, Argonne National Laboratory
    • Materials Science Division, Argonne National Laboratory, Lemont, Illinois, USA

  • Ho Nyung Lee

    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Materials Sciences and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Anand Bhattacharya

    • Argonne National Laboratory
    • Materials Science Division, Argonne National Laboratory