Hydrogen-Ti complex as a possible origin of localized electron behavior in hydrogen-irradiated SrTiO

伊藤 孝

e-Journal of Surface Science and Nanotechnology (Internet), 20(3), p.128 - 134, 2022/05

https://doi.org/10.1380/ejssnt.2022-021

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