Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in two-leg ladders $A$Fe${}_2$$X$${}_3$ ($A$=Ba or K, $X$=S or Se)

Abstract

The recent discovery of superconductivity in BaFe${}_2$S${}_3$ [Takahashi {\it et al.}, Nat. Mater. {\bf 14}, 1008 (2015)] has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based two-leg ladder superconductor, as opposed to the prevailing two-dimensional layered structures of the iron superconductors family. Once the hydrostatic pressure exceeds $11$ GPa, BaFe${}_2$S${}_3$ changes from a semiconductor to a superconductor below $24$~K. Although previous calculations correctly explained its ground state magnetic state and electronic structure, the pressure induced phase transition was not successfully reproduced. In this work, our first principles calculations find that with increasing pressure the lattice constants as well as local magnetic moments are gradually suppressed, followed by a first-order magnetic transition at a critical pressure, with local magnetic moments dropping to zero suddenly. Our calculations suggests that the self-doping caused by electrons transferred from S to Fe may play a key role in this transition. The development of a nonmagnetic metallic phase at high pressure may pave the way to superconductivity. As extensions of this effort, two other 123-type iron chalcogenides, KFe${}_2$S${}_3$ and KFe${}_2$Se${}_3$, have also been investigated. KFe${}_2$S${}_3$ also displays a first-order transition with increasing pressure, but KFe${}_2$Se${}_3$ shows instead a second-order, or weakly first-order, transition. The required pressures for KFe${}_2$S${}_3$ and KFe${}_2$Se${}_3$ to quench the magnetism are higher than for BaFe${}_2$S${}_3$. Further experiments can confirm the predicted first-order nature of the transition in BaFe${}_2$S${}_3$ and KFe${}_2$S${}_3$, as well as the possible metallic/superconductivity state in other 123-type iron chalcogenides under high pressure.

7 pages, 5 figures

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