M. V. dos S. Rezende

A DFT Investigation of Li3FSe Anti‐Perovskites: Structural, Electronic, Optical, and Elastic Properties for Electrolyte in Lithium‐Ion Batteries Applications

Density functional theory (DFT) calculations within the GGA‐PBE approximation were performed to investigate the structural, electronic, optical, and elastic properties of the anti‐perovskite Li3FSe for solid‐state electrolyte applications. The optimized structure is thermodynamically stable, with a formation energy of...