Heterointerfaces: Atomic structures, electronic states, and related properties

Recent breakthroughs in transmission electron microscopy enable a direct quantitative determination of the technologically significant heterointerfaces, yet a direct interpretation is not always possible. Here, we review the general processes to introduce the high-precision first-principles calculations into the microscopy in order to obtain an atomistic understanding of effects of buried interfaces on a wide range of properties. We demonstrate the possibility and important advance of this combined method in relating interface structures to device physics even for the complex heterointerfaces, SiC/Ti₃SiC ₂, La_xSr_1-xO/(SrTiO₃)n, and Pd/ZnO presented here. We therefore believe that this approach should be widely applicable to many other interfaces and a range of materials, providing new insights into many long-standing unresolved issues regarding interfaces.