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The discovery of superconductivity in the two-leg ladder compoundBaFe$_2$S$_3$ has established the 123-type iron chalcogenides as a novel andinteresting subgroup of the iron-based superconductors family. However, in this123 series, BaFe$_2$Se$_3$ is an exceptional member, with a magnetic order andcrystalline structure different from all others. Recently, an excitingexperiment reported the emergence of superconductivity in BaFe$_2$Se$_3$ athigh pressure [J.-J. Ying, et al., Phys. Rev. B 95, 241109 (R) (2017)]. In thispublication, we report a first principles study of BaFe$_2$Se$_3$. Our analysisunveils a variety of qualitative differences between BaFe$_2$S$_3$ andBaFe$_2$Se$_3$, including in the latter an unexpected chain of transitions withincreasing pressure. First, by gradually reducing the tilting angle of ironladders, the crystalline structure smoothly transforms from Pnma to Cmcm at ~6GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambientpressure Block antiferromagnetic ground state is replaced by the more common CXantiferromagnetic order at ~12 GPa, the same magnetic state of the 123-Sladder. This transition is found at a pressure very similar to the experimentalsuperconducting transition. Finally, all magnetic moments vanish at 30 GPa.This reported theoretical diagram of the complete phase evolution is importantbecause of the technical challenges to capture many physical properties inhigh-pressure experiments. The information obtained in our calculations suggestdifferent characteristics for superconductivity in BaFe$_2$Se$_3$ andBaFe$_2$S$_3$: in 123-S pairing occurs when magnetic moments vanish, while in123-Se the transition region from Block- to CX-type magnetism appears tocatalyze superconductivity. Finally, an additional superconducting dome above~30 GPa is expected to occur.

Sequential structural and antiferromagnetic transitions in BaFe$_2$Se$_3$ under pressure