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

Abstract

The discovery of superconductivity in the two-leg ladder compound BaFe${}_2$S${}_3$ has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductors family. However, in this 123 series, BaFe${}_2$Se${}_3$ is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe${}_2$Se${}_3$ at high pressure [J.-J. Ying, et al., Phys. Rev. B 95, 241109 (R) (2017)]. In this publication, we report a first principles study of BaFe${}_2$Se${}_3$. Our analysis unveils a variety of qualitative differences between BaFe${}_2$S${}_3$ and BaFe${}_2$Se${}_3$, including in the latter an unexpected chain of transitions with increasing pressure. First, by gradually reducing the tilting angle of iron ladders, the crystalline structure smoothly transforms from Pnma to Cmcm at ~6 GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambient pressure Block antiferromagnetic ground state is replaced by the more common CX antiferromagnetic order at ~12 GPa, the same magnetic state of the 123-S ladder. This transition is found at a pressure very similar to the experimental superconducting transition. Finally, all magnetic moments vanish at 30 GPa. This reported theoretical diagram of the complete phase evolution is important because of the technical challenges to capture many physical properties in high-pressure experiments. The information obtained in our calculations suggest different characteristics for superconductivity in BaFe${}_2$Se${}_3$ and BaFe${}_2$S${}_3$: in 123-S pairing occurs when magnetic moments vanish, while in 123-Se the transition region from Block- to CX-type magnetism appears to catalyze superconductivity. Finally, an additional superconducting dome above ~30 GPa is expected to occur.

8 pages, 5 figures

References in corpus (37)

• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
• Surprises on the Way from 1D to 2D Quantum Magnets: the Novel Ladder Materials
• Superconductivity in Iron Compounds
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Antiferromagnetic order and spin dynamics in iron-based superconductors
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• High Temperature Superconductivity in Iron Pnictides and Chalcogenides
• Experiments on Ladders Reveal a Complex Interplay between a Spin-Gapped Normal State and Superconductivity
• A Novel Large Moment Antiferromagnetic Order in K0.8Fe1.6Se2 Superconductor
• The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
• Phase Separation and Magnetic Order in K-doped Iron Selenide Superconductor
• A key role for unusual spin dynamics in ferropnictides
• Common Crystalline and Magnetic Structure of superconducting A2Fe4Se5
• Pressure-induced Superconductivity in the Iron-based Ladder Material BaFe2S3
• Iron Displacements and Magnetoelastic Coupling in the Spin-Ladder Compound BaFe2Se3
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Orbital Selective Magnetism in the Spin-Ladder Iron Selenides Ba${}_{1-x}$K${}_x$Fe${}_2$Se${}_3$
• Block magnetism coupled with local distortion in the iron-based spin-ladder compound BaFe2Se3
• Anisotropy in BaFe2Se3 single crystals with double chains of FeSe tetrahedra
• BaFe${}_2$Se${}_3$: a high $T_{\mathrm{C}}$ magnetic multiferroic with large ferrielectric polarization
• Block magnetic excitations in the orbitally selective Mott insulator BaFe2Se3
• Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe${}_2$Se${}_3$
• Spin Glass and Semiconducting Behavior in 1D BaFe2-δSe3 Crystals
• 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)
• The magnetic precursor of the pressure-induced superconductivity in Fe-ladder compound
• Synthesis, crystal and magnetic structure of iron selenide BaFe2Se3 with possible superconductivity at Tc=11K
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• First-principles study of magnetic properties in Fe-ladder compound BaFe2S3
• Crystal Structure of BaFe2Se3 as a Function of Temperature and Pressure: Phase Transition Phenomena and High-Order Expansion of Landau Potential
• Spin waves and magnetic exchange interactions in the spin ladder compound RbFe${}_2$Se${}_3$
• Hole redistribution in Sr\_(14-x)Ca\_xCu\_24O\_41 (x = 0, 12) spin ladder compounds: ^63Cu and ^17O NMR study under pressure
• Pairing Tendencies in a Two-orbital Hubbard Model in One Dimension
• Strong ferromagnetic exchange interaction in the parent state of the superconductivity in BaFe${}_2$S${}_3$
• Two spatially separated phases in semiconducting Rb${}_{0.8}$Fe${}_{1.5}$S${}_2$
• Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS
• Block antiferromagnetism and possible ferroelectricity in KFe${}_2$Se${}_2$

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