The work entitled “Accurate and Efficient Approximate Quasiparticle DFT-1/2 Band Structure Calculations of Transition Metal Oxide Perovskites” was published in Physics Status Solid B, which can be seen at https://doi.org/10.1002/pssb.202200022 . The first author of this work is scientific initiation student Lucas Yagui, supervised by professor Lara Kühl Teles and in collaboration with professors Marcelo Marques and Ivan Guilhon.
Transition metal oxide perovskites are intensely studied materials due to their diversity of chemical and physical properties, as well as their potential for diverse technological applications. From the theoretical point of view of ab initio calculations of band structures that include quasi-particle (QP) corrections, obtaining an accurate electronic structure remains a challenge. In the article the authors analyze the performance, for five non-magnetic transition metal oxide perovskites, of the low computational cost ab initio method DFT-1/2 for approximate QP corrections, developed by the ITA's own Group of Semiconductor Materials and Nanotechnology by Ferreira, Marques and Teles. The results were compared with experiments and a large set with other QP calculations. It was demonstrated that the DFT-1/2 method presents a remarkable accuracy for these materials, opening the way for the study of more complex systems, such as alloys and heterostructures.