Orbital-selective behavior in cubanite CuFe2S3

Abstract

Using ab initio band structure calculations we show that mineral cubanite, CuFe2S3, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of x2−y2 symmetry and others localized at atomic orbitals. This is a rare situation for 3d transition metal compounds that explains the experimentally observed absence of charge disproportionation, anomalous Mössbauer data, and ferromagnetic ordering in between nearest-neighbor Fe ions. ©2022 American Physical Society