Accurate and Efficient Approximate Quasiparticle DFT‐1/2 Band Structure Calculations of Transition Metal Oxide Perovskites

Abstract

The transition metal oxide perovskites are materials intensively studied due to their diversity of chemical and physical properties, as well as their potential for wide applications. From the theoretical point of view of ab initio calculations of quasiparticle (QP) energies and band structures, they remain a challenge. Herein, the performance of the low computational cost ab initio DFT‐1/2 approximate QP method is assessed for the nonmagnetic transition metal oxide perovskites, including 3d , , 4d , and 5d and . The results with experiments and a large set with other QP calculations are compared. It is demonstrated that the DFT‐1/2 method presents a remarkable accuracy for these materials, opening an avenue to study more complex systems.