In one lecture at a recent MCR-X conference I was puzzled by a side-note "f-hole is critical to describe DoS of $\ce{IrO2}$ correctly." The context was DFT periodic plane-wave calculations with pseudization of the core electrons.

This implies that f-electrons are somewhat involved into chemistry of Ir. More precisely, it seems that polarizability of f-shell affects subsequent d-shell in somewhat dramatic way.

Could someone point at relevant articles, preferably discussing the matter from both ab initio and experimental perspective? Bonus points for generalization of the matter: d-electrons affect chemistry of heavy p-elements in no less way.


1 Answer 1


"f-hole is critical to describe DoS of IrO2 correctly."


This implies, that f-electrons are somewhat involved into chemistry of Ir.

Perhaps naïvely, but I would dispute that the second statement follows from the first. While f-electrons are generally not critical for the chemical reactivity of molecules or materials, their inclusion indeed is critical for a proper description of the Density of States. The magnetic and optical properties, notably, can be derived from the DoS and depend directly from f electrons.


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