A DFT study of heterostructure-driven charge transfer in transition metal perovskites, or a computational look at LaFeO3, LaCoO3 and LaNiO3.

In the light of recent theoretical predictions and promising experimental results, charge transfer between epitaxial thin layers of LaFeO3, LaCoO3 and LaNiO3 is explored, together with the properties of the constituent materials. The research is conducted computationally with the use of DFT, with the goal of providing more theoretical insight into the matter. Results are compared with experiments from literature.