Local electronic structure of dilute hydrogen in <math>
  <mrow>
    <mi>β</mi>
    <mtext>−</mtext>
    <msub>
      <mi>Ga</mi>
      <mn>2</mn>
    </msub>
    <msub>
      <mi>O</mi>
      <mn>3</mn>
    </msub>
  </mrow>
</math> probed by muons

M. Hiraishi; H. Okabe; A. Koda; R. Kadono; T. Ohsawa; N. Ohashi; K. Ide; T. Kamiya; H. Hosono

doi:10.1103/physrevb.107.l041201

Article Local electronic structure of dilute hydrogen in

β − {Ga}_{2} O_{3}

probed by muons

M. Hiraishi ; H. Okabe ; A. Koda ; R. Kadono ; T. Ohsawa (National Institute for Materials Science) ; N. Ohashi (National Institute for Materials Science) ; K. Ide ; T. Kamiya ; H. Hosono

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M. Hiraishi, H. Okabe, A. Koda, R. Kadono, T. Ohsawa, N. Ohashi, K. Ide, T. Kamiya, H. Hosono. Local electronic structure of dilute hydrogen in

β − {Ga}_{2} O_{3}

probed by muons. Physical Review B. 2023, 107 (4), L041201. https://doi.org/10.1103/physrevb.107.l041201

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(abstract)

The local electronic structure of muons (Mu) as dilute pseudo-hydrogen in single-crystalline b -Ga2O3 has been studied by the muon spin rotation/relaxation (mSR). High-precision measurements over a long time range of 25 ms have clearly identified two distinct Mu states: a quasi-static 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 conductionelectrons (Mu0+e- ⇄Mu-).

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