Hybrid functionals applied to perovskites.

Area of Science:

• Condensed Matter Physics
• Materials Science
• Quantum Chemistry

Background:

• Hybrid functionals, initially for molecular properties, now excel in solid-state problems beyond standard density functional theory.
• Transition metal perovskites are technologically relevant and functionally versatile, necessitating advanced computational methods.
• These oxides exhibit complex correlated physics due to coupled lattice, orbital, and spin interactions.

Purpose of the Study:

• To map recent applications of hybrid functionals to various perovskite materials.
• To explore the technical aspects of hybrid functional formalism, including parameter roles.
• To investigate a wide array of physical phenomena in perovskites using these methods.

Main Methods:

• Application of hybrid functionals to diverse perovskite systems (3d, 4d, 5d transition metals, and sp perovskites).
• Analysis of technical aspects: mixing and screening parameters in hybrid functional formalism.
• Investigation of phenomena including phase transitions, multiferroism, surface/interface effects, and spin-orbit coupling.

Main Results:

• Demonstrated capability of hybrid functionals in capturing complex correlated physics in perovskites.
• Successful application across a broad spectrum of perovskite types, from classical 3d to 4d/5d series and sp perovskites.
• Detailed examination of how parameters influence the modeling of diverse physical phenomena.

Conclusions:

• Hybrid functionals are essential tools for accurately describing the intricate physics of perovskite materials.
• The study provides a comprehensive overview of hybrid functional applications for understanding perovskite properties and phenomena.
• This work highlights the importance of computational methods in advancing perovskite research for technological applications.