μ子探测$β$ $_2$ O $_3$中稀氢的局域电子结构
Local electronic structure of dilute hydrogen in $β$-Ga$_2$O$_3$ probed by muons
摘要：
用μ子自旋旋转/弛豫（$μ$ SR）方法研究了$β$-Ga $_2$ O $_3$单晶中μ子作为赝氢的局域电子结构.在长时间范围内的高精度测量$\sim$ 25 $μ$ s已经清楚地确定了两个不同的Mu状态：准静态Mu（Mu $_1$）和快速移动的Mu（Mu $_2$）。通过将这一结果与最近建立的双极性模型的预测进行比较，这两种状态分别归因于与间隙H的密度泛函理论（DFT）计算预测的施主（$E^{+/0}$）和受主（$E^{-/0}$）能级相关的弛豫-激发态。此外，发现Mu $_1$的局部电子结构是具有三配位氧的OMu键合态。该结构与H的热平衡态几乎相同，并且被发现起电子供体的作用。另一个Mu $_2$被认为是在双极性模型的氢化物状态（Mu $^-$），这表明它是在快速扩散运动，通过短暂的中性状态，由于与传导电子的电荷交换反应（Mu $^0+e^-\rightleftarrows$ Mu $^-$）。
英文摘要：
The local electronic structure of muons (Mu) as dilute pseudo-hydrogen in single-crystalline $β$-Ga$_2$O$_3$ has been studied by the muon spin rotation/relaxation ($μ$SR). High-precision measurements over a long time range of $\sim$25 $μ$s have clearly identified two distinct Mu states: a quasi-static Mu (Mu$_1$) and fast-moving Mu (Mu$_2$). 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 Mu$_1$ 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 Mu$_2$ 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$^0+e^-\rightleftarrows$Mu$^-$).
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