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Interaction of hydrogen with aluminum vacancies in the Y\(_3\)Al\(_5\)O\(_{12}\) garnet and effects on positron trapping

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Abstract

The introduction of hydrogen in the yttrium aluminum garnet, Y\(_3\)Al\(_5\)O\(_{12}\) (YAG), has been known to affect the optical and luminescence properties of this material. This makes it imperative to examine the nature of hydrogen impurities in YAG and also to understand how hydrogen interacts with native defects. Recent studies based on positron-annihilation lifetime spectroscopy (PALS) provided strong evidence on the presence of hydrogen inside the YAG lattice that eventually led to strong reduction of the positron lifetimes attributed to cation-vacancy defects. The present study reports first-principles calculations that determine the character of isolated hydrogen states in the YAG solid as well as the interaction and binding of hydrogen to the aluminum monovacancies. A hybrid functional approach that incorporates exact electron-exchange interactions is employed to determine the defect association of aluminum vacancies with hydrogen and the charge-transition levels of the resulting vacancy-hydrogen complexes. The effects of hydrogen towards passivation were studied by means of two-component density-functional theory where the positron trapping and corresponding lifetimes of the vacancy defects were calculated as a function of the number hydrogen atoms bound to each vacancy. The final results are also discussed in connection with the experimental PALS data.

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Data availability

The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request. This manuscript has no associated data or the data will not be deposited. [Author’s comment: More detailed data of the present study can be provided from the author on reasonable request.]

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Acknowledgements

This work was financially supported by FEDER (Programa Operacional Factores de Competitividade COMPETE) and FCT Portugal - Fundação para a Ciência e Tecnologia under the UID/FIS/04564/2016 and PTDC/FIS-MAC/29696/2017 projects. The computer resources of the Department of Physics of the University of Coimbra were used, including the Navigator cluster at the Laboratory for Advanced Computing.

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  1. CFisUC, Department of Physics, University of Coimbra, Rua Larga, Coimbra, 3004-516, Portugal

    A. G. Marinopoulos

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Correspondence to A. G. Marinopoulos.

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Marinopoulos, A.G. Interaction of hydrogen with aluminum vacancies in the Y\(_3\)Al\(_5\)O\(_{12}\) garnet and effects on positron trapping. Eur. Phys. J. B 96, 76 (2023). https://doi.org/10.1140/epjb/s10051-023-00548-5

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