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== 摘要 ==
* '''原文标题'''：Investigation of O interstitial diffusion in $β$-Ga$_2$O$_3$: direct approach via master diffusion equations
* '''中文标题'''：$β$-Ga$_2$O$_3$中氧间隙扩散的研究：通过主扩散方程的直接方法
* '''发布日期'''：2025-03-03 16:54:55+00:00
* '''作者'''：Grace McKnight, Channyung Lee, Elif Ertekin
* '''分类'''：cond-mat.mtrl-sci, physics.app-ph, physics.comp-ph
*'''原文链接'''：http://arxiv.org/abs/2503.01735v1

'''原文摘要'''：Monoclinic $\beta$-Ga$_2$O$_3$, a promising wide band gap semiconducting
material, exhibits complex, anisotropic diffusional characteristics and mass
transport behavior as a results of its low symmetry crystal structure. From
first-principles calculations combined with master diffusion equations, we
determine three-dimensional diffusion tensors for neutral
($\text{O}_{\text{i}}^{0}$) and 2- charged oxygen interstitials
($\text{O}_{\text{i}}^{2-}$). Systematic exploration of the configurational
space identifies stable configurations in these two dominant charge states and
their corresponding formation energies. By connecting every pair of low-energy
configurations considering both interstitial or interstitialcy hops, we
construct three-dimensional diffusion networks and evaluate hopping barriers of
all transition pathways in networks. Combining the collection of (i) defect
configurations and their formation energies and (ii) the hopping barriers that
link them, we construct and solve the master diffusion equations for
$\text{O}_{\text{i}}^{0}$ and $\text{O}_{\text{i}}^{2-}$ separately through the
Onsager approach, resulting in respective three-dimensional diffusion tensors
D$_{\text{O}_{\text{i}}}^{0}$ and D$_{\text{O}_{\text{i}}}^{2-}$. Both
$\text{O}_{\text{i}}^{0}$ and $\text{O}_{\text{i}}^{2-}$ present the fastest
diffusion along the $b$-axis, demonstrating significant anisotropy. The
predicted self-diffusivities along [100] and [$\overline{2}01$] align well with
previously reported values from isotopically labeled oxygen tracer experiments,
highlighting the reliability of the approach in capturing complex diffusion
mechanisms.

'''中文摘要'''：[[单斜晶系]]的$\beta$-[[Ga]]$_2$[[O]]$_3$是一种有前景的[[宽带隙半导体]]材料，由于其低对称性的[[晶体结构]]，表现出复杂的[[各向异性]]扩散特性和[[质量传输]]行为。通过[[第一性原理计算]]结合[[主扩散方程]]，我们确定了中性[[氧间隙]]（$\text{O}_{\text{i}}^{0}$）和带2-电荷的[[氧间隙]]（$\text{O}_{\text{i}}^{2-}$）的三维[[扩散张量]]。通过对[[构型空间]]的系统探索，我们识别了这两种主要电荷态的稳定构型及其相应的[[形成能]]。通过考虑[[间隙]]或[[间隙跳跃]]，连接每一对低能构型，我们构建了三维[[扩散网络]]，并评估了网络中所有[[过渡路径]]的[[跳跃势垒]]。结合（i）[[缺陷构型]]及其[[形成能]]和（ii）连接它们的[[跳跃势垒]]，我们通过[[Onsager方法]]分别构建并求解了$\text{O}_{\text{i}}^{0}$和$\text{O}_{\text{i}}^{2-}$的[[主扩散方程]]，得到了相应的三维[[扩散张量]]D$_{\text{O}_{\text{i}}}^{0}$和D$_{\text{O}_{\text{i}}}^{2-}$。$\text{O}_{\text{i}}^{0}$和$\text{O}_{\text{i}}^{2-}$都表现出沿$b$轴的最快扩散，显示出显著的[[各向异性]]。沿[100]和[$\overline{2}01$]方向预测的[[自扩散系数]]与之前报道的[[同位素标记]][[氧示踪实验]]值吻合良好，突出了该方法在捕捉复杂[[扩散机制]]方面的可靠性。