论文标题
氢气$^{3+} $复合物作为氢辐射的srtio $ _3 $中局部电子行为的可能起源
Hydrogen-Ti$^{3+}$ Complex as a Possible Origin of Localized Electron Behavior in Hydrogen-Irradiated SrTiO$_3$
论文作者
论文摘要
A recent muon spin rotation ($μ^+$SR) study on a paramagnetic defect complex formed upon implantation of $μ^+$ 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.顺磁性缺陷复合物，由间隙$μ^+$和Ti $^{3+} $小极性层组成，其特征在于大约30 meV的小分离能。对于相应的氢缺陷复合物的广义梯度近似（GGA）+$ U $方案中的密度功能理论（DFT）计算表明，与电子从H $^+$^+$ - ti $^{3+} $复合物相关的热力学供体水平与导导带的传导带的最低限度的最低为$ U $ $ $ $ $ $ $ $ $ $ $。这些发现表明，在富含电子的条件下，可以在氢气辐射的srtio $ _3 $中实现离域和局部电子的共存。
A recent muon spin rotation ($μ^+$SR) study on a paramagnetic defect complex formed upon implantation of $μ^+$ 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 $μ^+$ 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.
