Local electronic structure of dilute hydrogen in β-MnO2
Local electronic structure of dilute hydrogen in β-MnO2
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β-MnO2 中稀氢的局域电子结构
DOI：
10.1103/physrevb.103.155121
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发表时间：
2021
影响因子：
3.7
通讯作者：
Kadono R.
中科院分区：
文献类型：
--
作者：
Okabe H.;Hiraishi M.;Koda A.;Takeshita S.;Kojima K. M.;Yamauchi I.;Ohsawa T.;Ohashi N.;Sato H.;Kadono R.
利用μ子自旋旋转技术结合密度泛函理论（DFT）计算，研究了赝氢μ子的电子态和磁态.我们发现，85%的注入μ子定位在金红石结构的氧通道中，并且表现得像间隙质子（除了那些（7.6%）形成电荷中性状态（在2.3 K下，这表明间隙氢在小于0.1 meV的电离能内表现得像浅施主）。剩余的15%的μ子归因于那些与晶格缺陷有关的Mn空位。结合DFT方法的详细分析表明，μ子是本地化的氧通道的中心，由于其大的零点振动能量。
The electronic and magnetic states ofin terms of hydrogen impurities have been investigated by the muon spin rotation technique combined with density-functional theory (DFT) calculations for muon as pseudohydrogen. We found that 85% of implanted muons are localized in the oxygen channels of the rutile structure and behave like interstitial protons (except those (7.6%) forming a charge-neutral state (at 2.3 K, which indicates that interstitial hydrogen acts like a shallow donor within less than 0.1 meV of ionization energy. The residual 15% of muons are attributed to those related to lattice imperfection as Mn vacancies. Detailed analyses combined with the DFT approach suggested that the muon is localized at the center of the oxygen channel due to its large zero-point vibration energy.