Theoretical and Experimental Studies of Charge Ordering in CaFeO3 and SrFeO3 Crystals

A comparative study of the isoelectronic CaFeO 3 and SrFeO 3 perovskites has been performed by means of ab initio quantum chemical calculations and X-ray absorption spectroscopy at the Fe K-edge. EXAFS and XANES measurements are performed and discussed for the first time. The results of simulations are in good agreement with previous findings, supporting a cubic perovskite structure of SrFeO 3 and transition from the room-temperature orthorhombic (space group P b n m ) charge-delocalized state in CaFeO 3 to the low-temperature monoclinic (space group P 2 1 / n ) charge-disproportionated state. The local atomic and magnetic structures, as well as electronic properties, are discussed in detail.

Automated summary

A comparative study of isoelectronic CaFeO3 and SrFeO3 perovskites was conducted using ab initio quantum chemical calculations and X-ray absorption spectroscopy. Results showed agreement with previous findings, supporting a cubic structure for SrFeO3 and a transition from orthorhombic to monoclinic structure in CaFeO3. Discussions on local atomic and magnetic structures, as well as electronic properties, were presented in detail.