Iron vacancy superstructure and possible room temperature antiferromagnetic order in superconducting Cs_{y}Fe_{2-x}Se_2

TL;DR

This study reveals a superstructure and potential room-temperature antiferromagnetic order in superconducting Cs_yFe_{2-x}Se_2, highlighting complex vacancy arrangements and magnetic configurations that coexist with superconductivity.

Contribution

It provides the first detailed structural and magnetic analysis of Cs_yFe_{2-x}Se_2, identifying superstructure reflections and possible magnetic orderings related to iron vacancies.

Findings

Presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1]

Possible antiferromagnetic order with Fe magnetic moments of 2μB

Superstructure disappears above Ts ~ 500 K

Abstract

Neutron and x-ray powder and single crystal synchrotron diffraction of CsyFe2-xSe2 show the presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1] with respect to the average crystal structure I4/mmm (a = 4, c = 15A). The propagation vector star corresponds to the 5 times bigger unit cell given by transformation A=2a+b, B= -a+2b, C= c. A solution for the atomic structure is found in the space groups P42/n and I4/m with an ordered pattern of iron vacancies corresponding to the iron deficiency x = 0.29 and Cs stoichiometry y = 0.83. The superstructure satellites are more pronounced in the neutron diffraction patterns suggesting that they can have some magnetic contribution. We have sorted out possible symmetry adapted magnetic configurations and found that the presence of AFM ordering with the ordered magnetic moment of Fe with 2{\mu}B does not contradict to the experimental data. However, the solutions space is highly degenerate and we cannot choose a specific solution. Instead we propose possible magnetic configurations with the Fe magnetic moments in (ab)-plane or along c-axis. The superstructure is destroyed above Ts ~ 500 K by a first-order-like transition.