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Hydrogen impurity in yttria: Ab initio and μSR perspectives

机译：氧化钇中的氢杂质：从头算和μSR角度

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摘要

The incorporation of interstitial hydrogen in yttria was studied by means of ab initio calculations based on density-functional theory (DFT) and muonium spin polarization spectroscopy (μSR). The density-functional calculations, based on a semilocal functional within the GGA-PBE and a hybrid functional, uncovered multiple geometrical configurations for the neutral, H~0, and the negatively charged, H~-, states of hydrogen, thus demonstrating the existence of metastable minimum-energy sites. It was observed that the low-energy configurations for H~0 and H~- are similar: they prefer to relax in deep, interstitial sites, whereas the equilibrium configurations for the positively charged state, H~+, were bond-type configurations with the hydrogen forming a covalent O-H bond with an O anion. For all neutral and negative configurations, localized defect levels were found inside the gap. Overall, the results for the formation energies obtained by the two different functionals are qualitatively similar; an amphoteric behavior was found for hydrogen after considering the lowest-energy structures for each charge state. The calculated acceptor transition level, obtained by the hybrid functional and seen near midgap, is consistent with μSR data from literature. The results are consistent with the present μSR data, where the observed diamagnetic signal is attributed to a donor-like muonium at the oxygen-bonded configurations and the paramagnetic signal to an acceptor-like deep muonium at the interstitial sites.
机译：通过基于密度泛函理论（DFT）和mu自旋极化光谱（μSR）的从头计算，研究了氧化钇中间隙氢的结合。基于GGA-PBE中的半局部功能和混合功能的密度泛函计算，揭示了氢的中性状态H〜0和带负电荷的H〜-的多个几何构型，从而证明了存在亚稳的最低能量位点。观察到H〜0和H〜-的低能构型相似：它们更喜欢在深的间隙位置弛豫，而带正电的状态H〜+的平衡构型是键型构型，氢与O阴离子形成共价OH键。对于所有中性和负极性配置，都在间隙内部发现了局部缺陷水平。总的来说，由两种不同的功能获得的形成能的结果在质量上是相似的。考虑每种电荷状态的最低能量结构后，发现氢的两性行为。通过杂化功能获得并在中间能隙附近观察到的计算的受体跃迁水平与文献中的μSR数据一致。结果与当前的μSR数据一致，在该数据中，观察到的抗磁信号归因于氧键合构型的供体状mu，而顺磁信号归因于间隙位置的受体状深mu。

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  • 来源
    《Physical review》 |2012年第16期|p.165211.1-165211.14|共14页
  • 作者

    E. L. Silva; A. G. Marinopoulos; R. C. Vilao; R. B. L. Vieira; H. V. Alberto; J. Piroto Duarte; J. M. Gil;

  • 作者单位

    Centro de Estudos de Materials por Difraccao de Raios-x (CEMDRX) and Center for Computational Physics, Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

    Centro de Estudos de Materials por Difraccao de Raios-x (CEMDRX) and Center for Computational Physics, Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

    Centro de Estudos de Materials por Difracgao de Ratos-x (CEMDRX), Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

    Centro de Estudos de Materials por Difracgao de Ratos-x (CEMDRX), Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

    Centro de Estudos de Materials por Difracgao de Ratos-x (CEMDRX), Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

    Centro de Estudos de Materials por Difracgao de Ratos-x (CEMDRX), Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal,Escola Superior de Tecnologia da Saude de Coimbra, Polytechnic Institute of Coimbra, P-3040-854 Coimbra, Portugal;

    Centro de Estudos de Materials por Difracgao de Ratos-x (CEMDRX), Department of Physics, University of Colmbra, P-3004-516 Coimbra, Portugal;

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  • 关键词

    defects and impurities in crystals; microstructure; impurity and defect levels; total energy and cohesive energy calculations; muon spin rotation and relaxation;

    机译：晶体中的缺陷和杂质;微观结构杂质和缺陷水平;总能量和内聚能计算;介子旋转和松弛;

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