Nematic antiferromagnetic states in bulk FeSe

Abstract

We revisit bulk FeSe through the systematic first-principles electronic structure calculations. We find that there are a series of staggered $n$-mer antiferromagnetic (AFM) states with corresponding energies below that of the collinear AFM state which is the ground state for the parent compounds of most iron-based superconductors. Here the staggered $n$-mer ($n$ any integer $>1$) means that a set of $n$ adjacent spins parallel on a line along $b$-axis with spins in antiparallel between $n$-mers and along $a$-axis. Among them, the lowest energy states are quasi-degenerate staggered dimer and staggered trimer AFM states as well as their any staggered combinations. Thus, to have the largest entropy to minimize the free energy at low temperature, the most favorable state is such a quasi-one-dimensional antiferromagnet in which along $b$-axis a variety of $n$-mers, mostly dimers and trimers, are randomly antiparallel aligned while along $a$-axis spins are antiparallel aligned, i.e. actually a nematic paramagnet. This finding accounts well for the absence of long-range magnetic order in bulk FeSe and meanwhile indicates the dominant stripe spin fluctuation and the nematicity as spin-driven.

6 pages and 3 figures with Supplementary Materials

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• Robust short-range-ordered nematicity in FeSe evidenced by high-pressure NMR
• Electronic nematicity in FeSe: a first-principles perspective
• Phase-manipulation-induced Majorana Mode and Braiding Realization in Iron-based Superconductor Fe(Te,Se)
• Singular magnetic anisotropy in the nematic phase of FeSe
• Electronic structures of quasi-one-dimensional cuprate superconductors Ba${}_2$CuO${}_{3+\delta }$
• Topological crystalline antiferromagnetic state in tetragonal FeS
• Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
• Stronger quantum fluctuation with larger spins: Emergent magnetism in the pressurized high-temperature superconductor FeSe
• Tunable surface electron gas and effect of phonons in Sr${}_2$CuO${}_3$: A first-principles study
• Tuning the magnetism of the top-layer FeAs on BaFe${}_2$As${}_2$(001): First-principles study
• Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO${}_2$ from a phonon perspective
• LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film
• Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
• Reversible tuning of magnetic order and intrinsic superconductivity in strained FeTe films via stoichiometry control
• Dual Enhancement of Superconductivity in FeSe/SrTiO3 via Orbital and Correlation Synergy
• Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor