First-principles study of electronic reconstructions of LaAlO 3 / SrTiO 3 heterointerfaces and their variants

摘要: We present a first-principles study of the electronic structures and properties ideal (atomically sharp) ${\text{LaAlO}}_{3}/{\text{SrTiO}}_{3}(001)$ heterointerfaces their variants such as different class quantum well systems. demonstrate insulating-to-metallic transition function ${\text{LaAlO}}_{3}$ film thickness in these After phase transition, we find that conduction electrons are bound to $n$-type interface while holes diffuse away from $p$-type explain this asymmetry terms large hopping matrix element is particular interface. build tight-binding model based on elements illustrate how electron gas Based ``polar catastrophe'' mechanism, propose wells at which can manually control spatial extent gas. In addition, develop continuous unify ${\text{LaAlO}}_{3}/{\text{SrTiO}}_{3}$ interfaces predict dependence sheet carrier densities Finally, external field effect both Our systematic reconstruction may serve guide engineering transition-metal-oxide heterointerfaces.