Novel three-dimensional Fermi surface and electron-correlation-induced charge density wave in FeGe

Abstract

As the first magnetic kagome material to exhibit the charge density wave (CDW) order, FeGe has attracted much attention in recent studies. Similar to AV${}_3$Sb${}_5$ (A = K, Cs, Rb), FeGe exhibits the CDW pattern with an in-plane 2$\times$2 structure and the existence of van Hove singularities (vHSs) near the Fermi level. However, sharply different from AV${}_3$Sb${}_5$ which has phonon instability at $M$ point, all the theoretically calculated phonon frequencies in FeGe remain positive. Here, we perform a comprehensive study of the band structures, Fermi surfaces and nesting function of FeGe through first-principles calculations. Surprisingly, we find that the maximum of nesting function is at $K$ point instead of $M$ point. Two Fermi pockets with Fe-$d_{xz}$ and Fe-$d_{x^2-y^2}$/$d_{xy}$ orbital characters have large contribution to the Fermi nesting, which evolve significantly with $k_z$, indicating the highly three-dimensional (3D) feature of FeGe in contrast to AV${}_3$Sb${}_5$. Meanwhile, the vHSs are close to the Fermi surface only in a small $k_z$ range, and does not play a leading role in nesting function. Considering the effect of local Coulomb interaction, we reveal that the Fermi level eigenstates nested by vector $K$ are mainly distributed from unequal sublattice occupancy, thus the instability at $K$ point is significantly suppressed. Meanwhile, the wave functions nested by vector $M$ have many ingredients located at the same Fe site, thus the instability at $M$ point is enhanced. This indicates that the electron correlation, rather than electron-phonon interaction, plays a key role in the CDW transition at $M$ point.

References in corpus (69)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Giant anomalous Hall effect in a ferromagnetic Kagome-lattice semimetal
• High temperature fractional quantum Hall states
• Gap symmetry and structure of Fe-based superconductors
• CsV${}_3$Sb${}_5$: a ${\mathbb{Z}}_2$ topological kagome metal with a superconducting ground state
• Massive Dirac fermions in a ferromagnetic kagome metal
• Large anomalous Hall effect driven by non-vanishing Berry curvature in non-collinear antiferromagnetic Mn3Ge
• Magnetic Weyl Semimetal Phase in a Kagome Crystal
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Discovery of unconventional chiral charge order in kagome superconductor KV3Sb5
• Fermi surface nesting and the origin of Charge Density Waves in metals
• Dirac fermions and flat bands in the ideal kagome metal FeSn
• Fermi-arc diversity on surface terminations of the magnetic Weyl semimetal Co3Sn2S2
• Spin Anisotropy and Quantum Hall Effect in the Kagome Lattice - Chiral Spin State based on a Ferromagnet-
• Roton pair density wave and unconventional strong-coupling superconductivity in a topological kagome metal
• Evidence for Magnetic Weyl Fermions in a Correlated Metal
• Topological insulator on the kagome lattice
• Cascade of correlated electron states in a kagome superconductor CsV3Sb5
• Discovery of a quantum limit Chern magnet TbMn6Sn6
• Topological kagome magnets and superconductors
• Unconventional Fermi surface instabilities in the Kagome Hubbard Model
• Time-reversal symmetry-breaking charge order in a kagome superconductor
• Charge density waves and electronic properties of superconducting kagome metals
• Competing electronic orders on Kagome lattices at van Hove filling
• Superconductivity in the ${\mathbb{Z}}_2$ kagome metal KV${}_3$Sb${}_5$
• Negative flat band magnetism in a spin-orbit coupled correlated kagome magnet
• Concurrence of anomalous Hall effect and charge density wave in a superconducting topological kagome metal
• Superconductivity and normal-state properties of kagome metal RbV3Sb5 single crystals
• Giant Anomalous Hall Effect in the Chiral Antiferromagnet Mn3Ge
• Unusual competition of superconductivity and charge-density-wave state in a compressed topological kagome metal
• Observation of Unconventional Charge Density Wave without Acoustic Phonon Anomaly in Kagome Superconductors AV3Sb5 (A=Rb,Cs)
• Chiral flux phase in the Kagome superconductor AV${}_3$Sb${}_5$
• Analysis of Charge Order in the Kagome Metal $A$V${}_3$Sb${}_5$ ($A=$K,Rb,Cs)
• Discovery of charge density wave in a correlated kagome lattice antiferromagnet
• Ironing out the details of unconventional superconductivity
• Electronic instabilities of kagome metals: saddle points and Landau theory
• Correlation-driven chiral superconductivity and chiral spin order in doped kagome lattice
• Sublattice Interference in the Kagome Hubbard Model
• Nature of unconventional pairing in the kagome superconductors AV${}_3$Sb${}_5$
• Electronic Nature of Charge Density Wave and Electron-Phonon Coupling in Kagome Superconductor KV${}_3$Sb${}_5$
• Kagome superconductors AV${}_3$Sb${}_5$ (A=K, Rb, Cs)
• Complex charge density waves at Van Hove singularity on hexagonal lattices: Haldane-model phase diagram and potential realization in kagome metals ${\text{AV}}_3{\text{Sb}}_5$
• Twofold symmetry of $c$-axis resistivity in topological kagome superconductor CsV${}_3$Sb${}_5$ with in-plane rotating magnetic field
• Intertwined magnetism and charge density wave order in kagome FeGe
• Role of the orbital degree of freedom in iron-based superconductors
• s-wave superconductivity in kagome metal CsV${}_3$Sb${}_5$ revealed by ${}^{121/123}$Sb NQR and ${}^{51}$V NMR measurements
• Using Gap Symmetry and Structure to Reveal the Pairing Mechanism in Fe-based Superconductors
• Highly-robust reentrant superconductivity in CsV3Sb5 under pressure
• Anisotropic superconducting properties of Kagome metal CsV3Sb5
• Discovery of charge order and corresponding edge state in kagome magnet FeGe
• Quasi 2-D magnetism in the Kagome layer compound FeSn
• Chiral excitonic order from twofold van Hove singularities in kagome metals
• Charge density wave order in kagome metal AV${}_3$Sb${}_5$ (A= Cs, Rb, K)
• Strongly correlated fermions on a kagome lattice
• Spin-phonon coupling driven Charge density wave in a Kagome Magnet
• Kinetic ferromagnetism on a kagome lattice
• Stability of ferromagnetism in the Hubbard model on the kagomé lattice
• Geometry of the charge density wave in kagom$\acute{e}$ metal AV${}_3$Sb${}_5$
• Fractionally charged topological point defects on the kagome lattice
• Turning a Band Insulator Into an Exotic Superconductor
• Spin excitations in metallic kagome lattice FeSn and CoSn
• Exhaustive constructions of effective models in 1651 magnetic space groups
• Intertwining of magnetism and charge ordering in kagome FeGe
• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• Damped Dirac magnon in a metallic kagome antiferromagnet FeSn
• Electronic properties of correlated kagomé metals AV${}_3$Sb${}_5$(A = K, Rb, Cs): A perspective
• Magnetic interactions and possible structural distortion in kagome FeGe from first-principles study and symmetry analysis
• \textit{Ab initio} study on spin fluctuations of itinerant kagome magnet FeSn

Cited by in corpus (13)

• Annealing-tunable charge density wave in the kagome antiferromagnet FeGe
• Spin-charge-lattice coupling across the charge density wave transition in a Kagome lattice antiferromagnet
• FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians
• Charge Dynamics of an Unconventional Three-Dimensional Charge Density Wave in Kagome FeGe
• Anisotropic transport properties and topological Hall effect in the annealed kagome antiferromagnet FeGe
• Orbital-selective effect of spin reorientation on the Dirac fermions in a non-charge-ordered kagome ferromagnet Fe${}_3$Ge
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Disordered charge density waves in the kagome metal FeGe
• Encoding innumerable charge density waves of FeGe into polymorphs of LiFe6Ge6
• Interplay of Charge Density Wave and Magnetism on the Kagomé Lattice
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• Revealing magnetism in the distorted kagome $R$Ti${}_3$Bi${}_4$ ($R$ = Nd, Sm, Gd) via ARPES and XMCD
• Single crystal growth, structural and physical properties, and absence of a charge density wave in Ti_{0.85}Fe6Ge6