Ab-Initio calculations of TMO band structure

We review the fundamental aspects related to ab-initio band structure calculations for the SrTiO 3/LaAlO 3 interface, analyzing capabilities and limits of the most advanced approaches, using available experiments as a reference. In particular, we discuss accuracy and failures for what concern the description of electronic, transport, and thermoelectric properties of oxide heterostructures. Despite evident shortcomings, our overview assesses the usefulness and the satisfying quality of ab-initio methods as an efficient approach for oxide heterostructure design and analysis. © Springer International Publishing AG, part of Springer Nature 2018.