Band-filling and correlation controlling electronic properties and magnetism in Kx_{x}Fe2−y_{2-y}Se2_{2}: A slave boson study

preprint2012arXivOpen access

Abstract

In this paper we investigate the electronic and magnetic properties of Kx_{x}Fe2−y_{2-y}Se2_{2} materials at different band fillings utilizing the multi-orbital Kotliar-Ruckenstein's slave-boson mean field approach. We find that at three-quarter filling, corresponding to KFe2_{2}Se2_{2}, the ground state is a paramagnetic bad metal. Through band renormalization analysis and comparison with the angle-resolved photoemission spectra data, we identify that KFe2_{2}Se2_{2} is also an intermediate correlated system, similar to iron-pnictide systems. At two-third filling, corresponding to the Fe2+^{2+}-based systems, the ground state is a striped antiferromagnetic (SAFM) metal with spin density wave gap partially opened near the Fermi level. In comparison, at half filling case, corresponding to the Fe3+^{3+}-based compounds, besides SAFM, a NeˊelN\acute{e}el antiferromagnetic metallic ground state without orbital ordering is observed in the intermediate correlation range, and an orbital selective Mott phase (OSMP) accompanied with an intermediate-spin to high-spin transition is also found. These results demonstrate that the band filling and correlation control the electronic state, Fermi surface topology and magnetism in Kx_{x}Fe2−y_{2-y}Se2_{2}.

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