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Local electronic structure of dilute hydrogen in β−Ga2O3 probed by muons

M. Hiraishi1,2,*, H. Okabe1,3, A. Koda1,4, R. Kadono1,4,†, T. Ohsawa5, N. Ohashi5, K. Ide6, T. Kamiya6,7, and H. Hosono7

  • 1Muon Science Laboratory and Condensed Matter Research Center, Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK-IMSS), Tsukuba, Ibaraki 305-0801, Japan
  • 2Graduate School of Science and Engineering, Ibaraki University, 2-1-1 Bunkyo, Mito, Ibaraki 310-8512, Japan
  • 3Institute for Materials Research, Tohoku University (IMR), 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
  • 4Department of Materials Structure Science, The Graduate University for Advanced Studies (Sokendai), Tsukuba, Ibaraki 305-0801, Japan
  • 5National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0044, Japan
  • 6Materials and Structures Laboratory, Tokyo Institute of Technology, Yokohama, Kanagawa 226-8503, Japan
  • 7Materials Research Center for Element Strategy, Tokyo Institute of Technology (MCES), Yokohama, Kanagawa 226-8503, Japan

  • *masatoshi.hiraishi.pn93@vc.ibaraki.ac.jp
  • †ryosuke.kadono@kek.jp

Phys. Rev. B 107, L041201 – Published 18 January, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L041201

Abstract

The local electronic structure of muons (Mu) as dilute pseudohydrogen in single-crystalline β−Ga2O3 has been studied by the muon spin rotation/relaxation (μSR). High-precision measurements over a long time range of ∼25µs have clearly identified two distinct Mu states: a quasistatic Mu (Mu1) and fast-moving Mu (Mu2). By comparing this result with predictions from the recently established ambipolarity model, these two states are respectively attributed to the relaxed-excited states associated with the donor (E+/0) and acceptor (E−/0) levels predicted by density functional theory (DFT) calculations for the interstitial H. Furthermore, the local electronic structure of Mu1 is found to be an OMu-bonded state with three-coordinated oxygen. The structure is almost identical with the thermal equilibrium state of H, and it is found to function as an electron donor. The other Mu2 is considered to be in the hydride state (Mu−) from the ambipolarity model, suggesting that it is in fast diffusion motion through the short-lived neutral state due to the charge exchange reaction with conduction electrons (Mu−⇄Mu0+e−).

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