Enhanced Spin-polarization via Partial Ge1-dimerization as the Driving Force of the 2$\times$2$\times$2 CDW in FeGe

Abstract

A $2\times 2\times 2$ charge density wave (CDW) was recently observed deep inside the antiferromagnetic phase of a Kagome metal FeGe. A key question is whether the CDW in FeGe is driven by its electronic correlation and magnetism. Here, we address this problem using density functional theory and its combination with $U$ as well as dynamical mean-field theory. Our calculations show that large dimerization ($\sim 1.3 \overset{\lower.5em\circ}{\mathrm{A}}$) of Ge1-sites along $c$-axis will enhance electronic correlation of the Fe-$3d$ orbitals and, as a result, it enhances the spin-polarization and saves more magnetic exchange energies. We find that the balance between magnetic energy saving and structural energy cost via partially dimerizing Ge1-sites in an enlarged superstructure, could induce a new local minimum in total energies. The response to the large partial Ge1-dimerization will induce additional small modulations ($<0.05 \overset{\lower.5em\circ}{\mathrm{A}}$) of other sites in the Kagome and honeycomb layers, which further reduces the total energy and leads to a stable $2\times 2\times 2$ CDW ground state in FeGe. Our results are in good agreement with the existing experiments and reveal a novel CDW mechanism driven by the interplay of structure, electronic correlation and magnetism.

arXiv comment4 pages and 4 figures in the main text; 2 pages and 1 figure in the Supplementary Materials

References in corpus (59)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Continuous-time Monte Carlo methods for quantum impurity models
• How to detect fluctuating order in the high-temperature superconductors
• High temperature fractional quantum Hall states
• CsV${}_3$Sb${}_5$: a ${\mathbb{Z}}_2$ topological kagome metal with a superconducting ground state
• Massive Dirac fermions in a ferromagnetic kagome metal
• A Four-Unit-Cell Periodic Pattern of Quasiparticle States Surrounding Vortex Cores in Bi2Sr2CaCu2O8+d
• 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
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Herbertsmithite and the Search for the Quantum Spin Liquid
• Charge order driven by Fermi-arc instability in Bi2201
• Cascade of correlated electron states in a kagome superconductor CsV3Sb5
• Discovery of a quantum limit Chern magnet TbMn6Sn6
• 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
• 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
• Three-dimensional charge density wave and robust zero-bias conductance peak inside the superconducting vortex core of a kagome superconductor CsV${}_3$Sb${}_5$
• Classification of Charge Density Waves Based on Their Nature
• Charge density wave origin of cuprate checkerboard visualized by scanning tunneling microscopy
• Giant and anisotropic many-body spin-orbit tunability in a strongly correlated kagome magnet
• 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
• Electronic instabilities of kagome metals: saddle points and Landau theory
• Giant phonon anomalies and central peak due to charge density wave formation in YBa${}_2$Cu${}_3$O${}_{6.6}$
• 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 ${\text{AV}}_3{\text{Sb}}_5$
• Direct phase-sensitive identification of a d-form factor density wave in underdoped cuprates
• Orbital-selective Dirac fermions and extremely flat bands in frustrated kagome-lattice metal CoSn
• Intertwined magnetism and charge density wave order in kagome FeGe
• Theory of the charge-density wave in $A$V${}_3$Sb${}_5$ kagome metals
• Melting of Quasi-Two-Dimensional Charge Stripes in La5/3Sr1/3NiO4
• Free energy from stationary implementation of the DFT+DMFT functional
• Fantastic flat bands and where to find them: The CoSn-type compounds
• Chern Fermi pocket, topological pair density wave, and charge-4e and charge-6e superconductivity in kagome superconductors
• Discovery of charge order and corresponding edge state in kagome magnet FeGe
• Electron-phonon coupling in the charge density wave state of CsV${}_3$Sb${}_5$
• Quasi 2-D magnetism in the Kagome layer compound FeSn
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• Spin-phonon coupling driven Charge density wave in a Kagome Magnet
• An inelastic x-ray study of phonon broadening and charge density wave formation in ortho-II ordered YBa2Cu3O6.54
• Testing Electron-phonon Coupling for the Superconductivity in Kagome Metal $\mathrm{Cs}{\mathrm{V}}_3\mathrm{S}{\mathrm{b}}_5$
• Fermion-boson many-body interplay in a frustrated kagome paramagnet
• Intertwining of magnetism and charge ordering in kagome FeGe
• Phonon anomalies and dynamic stripes
• Isotope effect and bond-stretching phonon anomaly in high-Tc cuprates
• Evolution from incoherent to coherent electronic states and its implications to superconductivity in FeTe1-xSex
• Electronic and optical conductivity of kekulé-patterned graphene: Intravalley and intervalley transport
• Magnetic interactions and possible structural distortion in kagome FeGe from first-principles study and symmetry analysis
• Structural instability and charge modulations in the Kagome superconductor $A$V${}_3$Sb${}_5$
• Signatures of Hundness in Kagome Metals
• Electronic Correlation Effects on Stabilizing a Perfect Kagome Lattice and Ferromagnetic Fluctuation in LaRu${}_3$Si${}_2$

Cited by in corpus (27)

• Annealing-tunable charge density wave in the kagome antiferromagnet FeGe
• Intriguing Low-Temperature Phase in the Antiferromagnetic Kagome Metal FeGe
• Stability frontiers in the AM${}_6$X${}_6$ kagome metals: The LnNb${}_6$Sn${}_6$ (Ln:Ce-Lu,Y) family and density-wave transition in LuNb${}_6$Sn${}_6$
• Spin-charge-lattice coupling across the charge density wave transition in a Kagome lattice antiferromagnet
• Annealing-induced long-range charge density wave order in magnetic kagome FeGe: fluctuations and disordered structure
• Symmetry breaking and ascending in the magnetic kagome metal FeGe
• 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
• Kagome metals
• 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
• Instability of the charge density wave in Kagome magnet FeGe
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Orbital-selective effect of spin reorientation on the Dirac fermions in a non-charge-ordered kagome ferromagnet Fe${}_3$Ge
• Vacancy-induced suppression of CDW order and its impact on magnetic order in kagome antiferromagnet FeGe
• Disordered charge density waves in the kagome metal FeGe
• Tunability of charge density wave in a magnetic kagome metal
• Lattice dynamics study of electron-correlation-induced charge density wave in antiferromagnetic kagome metal FeGe
• Competing Lattice Instability and Magnetism on the Surface of Kagome Metals
• Encoding innumerable charge density waves of FeGe into polymorphs of LiFe6Ge6
• Interplay of Charge Density Wave and Magnetism on the Kagomé Lattice
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• Interacting spin and charge density waves in kagome metal FeGe
• Weak low-temperature ferromagnetism and linear magnetoresistance in Lu${}_{0.75}$Fe${}_6$Sn${}_6$ with a disordered HfFe${}_6$Ge${}_6$-type structure
• Beyond kagome: $p$-bands in kagome metals
• Nature of magnetic exchange interactions in kagome antiferromagnets FeGe and FeSn
• Synergistic doping and stabilization of magnetically tunable LnTi${}_3$(Sb,Sn)${}_4$ (Ln:Ce--Gd) kagome metals
• Single crystal growth, structural and physical properties, and absence of a charge density wave in Ti_{0.85}Fe6Ge6