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Instruments / Technical Area	Publication Details	Published	Actions
I09-Surface and Interface Structural Analysis	Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition Paul C. Rogge , Ravini U. Chandrasena , Antonio Cammarata , Robert J. Green , Padraic Shafer , Benjamin M. Lefler , Amanda Huon , Arian Arab , Elke Arenholz , Ho Nyung Lee , Tien-Lin Lee , Slavomir Nemsak , James M. Rondinelli , Alexander Gray , Steven J. May Physical Review Materials 2 DOI: 10.1103/PhysRevMaterials.2.015002 Diamond Proposal Number(s): [17824] Show Abstract ▼ Abstract: We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain suppress the metal-insulator transition temperature. By combining hard x-ray photoelectron spectroscopy, soft x-ray absorption spectroscopy, and density functional calculations, we resolve the element-specific changes to the electronic structure across the metal-insulator transition. We demonstrate that the Fe sites undergo no observable spectroscopic change between the metallic and insulating states, whereas the O electronic configuration undergoes significant changes. This strongly supports the bond-disproportionation model of the metal-insulator transition for CaFeO3 and highlights the importance of ligand holes in its electronic structure. By sensitively measuring the ligand hole density, however, we find that it increases by ∼5–10% in the insulating state, which we ascribe to a further localization of electron charge on the Fe sites. These results provide detailed insight into the metal-insulator transition of negative charge transfer compounds and should prove instructive for understanding metal-insulator transitions in other late transition metal compounds such as the nickelates.	Jan 2018

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I09-Surface and Interface Structural Analysis

Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition