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Excited configurations of hydrogen in the BaTiO$$_{3-x}$$H$$_x$$ perovskite lattice associated with hydrogen exchange and transport

Ito, Takashi; Koda, Akihiro*; Shimomura, Koichiro*; Higemoto, Wataru; Matsuzaki, Teiichiro*; Kobayashi, Yoji*; Kageyama, Hiroshi*

Excited configurations of hydrogen in the oxyhydride BaTiO$$_{3-x}$$H$$_x$$ ($$x=0.1-0.5$$), which are considered to be involved in its hydrogen transport and exchange processes, were investigated by $$mu^+$$SR spectroscopy using muonium (Mu) as a pseudoisotope of hydrogen. Muons implanted into BaTiO$$_{3-x}$$H$$_x$$ were mainly found in two metastable states. One was assigned to a highly mobile interstitial protonic state, which is commonly observed in perovskite oxides. The other was found to form an entangled two spin-$$frac{1}{2}$$ system with the nuclear spin of an H$$^-$$ ion at the anion site. The structure of the (H,Mu) complex agrees well with that of a neutralized center containing two H$$^-$$ ions at a doubly charged oxygen vacancy, which was predicted to form in SrTiO$$_{3-delta}$$ by a computational study. Above 100 K, interstitial Mu$$^+$$ diffusion and retrapping to a deep defect were observed, which could be a rate-limiting step of macroscopic Mu/H transport in BaTiO$$_{3-x}$$H$$_x$$.



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Category:Materials Science, Multidisciplinary



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