Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$

Abstract

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali metal iron selenide compound Na${}_2$FeSe${}_2$ is presented. The novelty of this material is that the valence of iron is Fe${}^{2+}$ contrary to most other iron-chain compounds with valence Fe${}^{3+}$. Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the {\it ab initio} band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density matrix renormalization group and Lanczos methods, we constructed the ground state phase diagram. A robust region where the block state $\uparrow \uparrow \downarrow \downarrow \uparrow \uparrow \downarrow \downarrow$ is stabilized was unveiled. The analog state in iron ladders, employing 2$\times$2 ferromagnetic blocks, is by now well-established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order $\uparrow \downarrow \uparrow \downarrow \uparrow \downarrow \uparrow$ at very large Hubbard repulsion. At the block to staggered transition region, a novel phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration $\uparrow \uparrow \downarrow \uparrow \downarrow \downarrow \uparrow \downarrow$. Our predictions for Na${}_2$FeSe${}_2$ may guide crystal growers and neutron scattering experimentalists towards the realization of block states in one-dimensional iron-selenide chain materials.

10 pages, 5 figures

References in corpus (15)

• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• Low-energy microscopic models for iron-based superconductors: a review
• Spectral Functions with the Density Matrix Renormalization Group: Krylov-space Approach for Correction Vectors
• BaFe${}_2$Se${}_3$: a high $T_{\mathrm{C}}$ magnetic multiferroic with large ferrielectric polarization
• Neutron and ARPES Constraints on the Couplings of the Multiorbital Hubbard Model for the Pnictides
• Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe${}_2$Se${}_3$
• Sequential structural and antiferromagnetic transitions in BaFe${}_2$Se${}_3$ under pressure
• Spin waves and magnetic exchange interactions in the spin ladder compound RbFe${}_2$Se${}_3$
• Pairing Tendencies in a Two-orbital Hubbard Model in One Dimension
• Block-spiral magnetism: An exotic type of frustrated order
• Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe${}_2$Te${}_3$
• Quantum phase transition between orbital-selective Mott states in Hund's metals
• Emergence of Superconductivity in Doped Multiorbital Hubbard Chains
• Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors

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• Block orbital-selective Mott insulators: a spin excitation analysis
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Stability of the novel interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models
• Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux
• Magnetization dynamics fingerprints of an excitonic condensate $t_{2g}^4$ magnet
• Intertwined charge, spin, and pairing orders in doped iron ladders
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• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
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