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

A comparative study of the isoelectronic and 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 and transition from the room‐temperature orthorhombic (space group ) charge‐delocalized state in to the low‐temperature monoclinic (space group ) charge‐disproportionated state. The local atomic and magnetic structures, as well as electronic properties, are discussed in detail.