Orbital-slective behaviour in cubanite CuFe2S3

Abstract

Using {\it ab initio} band structure calculations we show that mineral cubanite, CuFe${}_2$S${}_3$, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of $x^2-y^2$ symmetry and others localized at atomic orbitals. This is a rare situation for $3d$ transition metal compounds explains experimentally observed absence of charge disproportionation, anomalous Mössbauer data, and ferromagnetic ordering in between nearest neighbor Fe ions.

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