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Hydrogen impurity in paratellurite a-TeO_2: Muon-spin rotation and ab initio studies

机译:星形卫星a-TeO_2中的氢杂质:μ自旋旋转和从头算研究

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摘要

We present a systematic study of isolated hydrogen in a-TeO_2 (paratellurite) by means of muon-spin spectroscopy measurements complemented by ab initio calculations based on density-functional theory (DPT). The observable metastable states accessible by means of the muon implantation allowed us to probe both the donor and the acceptor configurations of hydrogen, as well as to follow their dynamics. A shallow donor state with an ionization energy of 6 meV as well as a deep acceptor state are proposed, together with their atomic-level configurations and associated formation energies obtained from the DFT calculations. The latter show a tendency of interstitial hydrogen to bind strongly to bridging oxygen ions but also to coexist at sites deeper in the interior of the Te-O-Te rings with a more atomiclike character and a defect level in the gap. Atomlike interstitial muonium was observed; it has a hyperfine interaction of about 3.5 GHz. Charge and site changes with temperature are discussed.
机译:我们通过介子自旋光谱测量和基于密度泛函理论(DPT)从头算的补充,对a-TeO_2(卫星)中的分离氢进行了系统的研究。通过μ子注入可观察到的亚稳态使我们能够探查氢的供体和受体构型,并追踪其动力学。提出了具有6 meV电离能的浅施主态和深受主态,以及它们的原子级构型和通过DFT计算获得的相关形成能。后者显示出间隙氢强烈地结合到桥接的氧离子上的趋势,而且还共存于Te-O-Te环内部更深的位置,并具有更原子的特征和间隙中的缺陷水平。观察到原子样间质性mu;它具有约3.5 GHz的超精细相互作用。讨论了电荷和位点随温度的变化。

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