Orbital-selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K(1-x)Fe(2-y)Se2

TL;DR

This study uses a multiorbital model and slave-spin method to identify an orbital-selective Mott phase in alkaline iron selenides, explaining the interplay of vacancy order, doping, and electronic correlations.

Contribution

It reveals the existence of an orbital-selective Mott phase in K(1-x)Fe(2-y)Se2, providing a unified phase diagram linking superconductivity and Mott insulator behavior.

Findings

Identification of a metal-to-Mott-insulator transition at six 3d electrons per Fe.

Discovery of an orbital-selective Mott phase where the xy orbital is localized.

Stabilization of this phase over a range of doping levels.

Abstract

We study a multiorbital model for the alkaline iron selenides K(1-x)Fe(2-y)Se2 using a slave-spin method. With or without ordered vacancies, we identify a metal-to-Mott-insulator transition at the commensurate filling of six 3d electrons per iron ion. For Hund's couplings beyond a threshold value, this occurs via an intermediate orbital-selective Mott phase, in which the 3d xy orbital is Mott localized while the other 3d orbitals remain itinerant. This phase is still stabilized over a range of carrier dopings. Our results lead to an overall phase diagram for the alkaline iron selenides, which provides a unified framework to understand the interplay between the strength of vacancy order and carrier doping. In this phase diagram, the orbital-selective Mott phase provides a natural link between the superconducting K(1-x)Fe(2-y)Se2 and its Mott-insulating parent compound.