Metal-to-Insulating Transition in the Perovskite System YSr₂Cu₂FeO_8-δ (0 < δ < 1) Modeled by DFT Methods.

ABSTRACT: Progress in the design of functional perovskite oxides relies on advances in density functional theory (DFT) methods to efficiently and effectively model complex systems composed of several transition-metal ions. This work reports the application of DFT methods to investigate the electronic structure of the YSr₂Cu₂FeO_8-δ (0 < δ < 1) family in which the insulating, metal, or superconducting behaviors and even anion conductivity can be tuned by modifying the oxygen content. In particular, we assess the performance of the generalized gradient approximation (GGA), its Hubbard-U correction (GGA + U), and the strongly constrained and appropriately normed (SCAN) to model the metallic (idealized YSr₂Cu₂FeO₈) and insula

SUBMITTER: Gomez-Toledo M 

PROVIDER: S-EPMC9976288 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature