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Hydrogen-Ti$$^{3+}$$ complex as a possible origin of localized electron behavior in hydrogen-irradiated SrTiO$$_3$$

Ito, Takashi   

A recent muon spin rotation ($$mu^+$$SR) study on a paramagnetic defect complex formed upon implantation of $$mu^+$$ pseudo-proton into SrTiO$$_3$$ is reviewed with a specific focus on the relation with experimental signatures of coexisting delocalized and localized electrons in hydrogen-irradiated metallic SrTiO$$_3$$ films. The paramagnetic defect complex, composed of interstitial $$mu^+$$ and Ti$$^{3+}$$ small polaron, is characterized by a small dissociation energy of about 30 meV. Density functional theory (DFT) calculations in the generalized gradient approximation (GGA) +$$U$$ scheme for a corresponding hydrogen defect complex reveal that a thermodynamic donor level associated with electron transfer from an H$$^+$$-Ti$$^{3+}$$ complex to the conduction band can form just below the conduction band minimum for realistic $$U$$ values. These findings suggest that the coexistence of delocalized and localized electrons can be realized in hydrogen-irradiated SrTiO$$_3$$ in electron-rich conditions.



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