Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard U corrections from ACBN0

• Published in: Physical review. B 2020-04, Vol.101 (16), p.1, Article 165117
• Main Authors: May, Kevin J., Kolpak, Alexie M.
• Format: Article
• Language: English
• Subjects: Crystal structure; Density functional theory; First principles; Nickel; Perovskites; Transition metal oxides
• ISSN: 2469-9950; 2469-9969
• DOI: 10.1103/PhysRevB.101.165117

The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites ABO3, makes them a material family of interest in many research areas, but the drastically different electronic structures possible in these oxides raises challenges in describing them accurately within density functional theory (DFT) and related methods. Here, we evaluate the ability of the ACBN0, a recently developed first-principles approach to computing the Hubbard U correction self-consistently, to describe the structural and electronic properties of the first-row transition metal perovskites with B=V−Ni. ACBN0 performs competitively with hybrid functional approaches such as the Heyd-Scuseria-Ernzerhof functional even when they are optimized empirically, at a fraction of the computational cost. ACBN0 also describes both the structure and band gap of the oxides more accurately than a conventional Hubbard U correction performed by using U values taken from the literature.