oa Metal oxides and their heterointerfaces modelled with screened hybrid density functional theory

Heterointerfaces between metal oxides show substantial promise as components for future materials in energy application. Heterointerfaces exhibit unique properties that do not exist in the corresponding bulk parent compounds. In their bulk phase, SrTiO3 and LaAlO3 are non-magnetic wide bandgap insulators, but when they are assembled to make superlattices (LaAlO3/SrTiO3) they exhibit very interesting properties like high Tc superconductivity, magnetism, ferroelectricity and colossal magnetoresistance. This behavior can be explained and enhanced through theoretical investigation such as electronic structure calculations. Electronic structure calculations on bulk metal oxides using screened hybrid functionals gained a lot of popularity in the last few years due to their high accuracy and computational efficiency. In this work, we use the most effective screened hybrid functional derived from our previous studies to compute the structural and electronic properties of bulk SrTiO3, LaAlO3 and LATiO3 and the LaAlO3/SrTiO3 superlattices. We will show how our calculations have performed exceptionally well, allowing us to assess how phase transition defects and doping affect the electronic properties of these materials.