Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3

Abstract

Evolution of magnetic and spectral properties and structure stability of CaFeO3 are investigated in frames of the GGA + U method. It is shown that the GGA + U method is able to reproduce the transition from high spin to low spin under pressure obtained experimentally. At ambient pressure monoclinic structure has lower energy which agrees with experiment. Full structural relaxation shows that orthorhombic structure in unstable above 30 GPa and undergoes a distortion toward monoclinic structure. © 2022, The Author(s).