Role of the exchange-correlation functional on the structural, electronic and optical properties of cubic and tetragonal SrTiO${}_3$ including many-body effects

Vijaya Begum, Markus Ernst Gruner, Rossitza Pentcheva

SrTiO${}_3$ is a model perovskite compound with unique properties and technological relevance. At 105 K it undergoes a transition from a cubic to a tetragonal phase with characterist…