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

Abstract

The recent detailed study of quasi-one-dimensional iron-based ladders, with the $3d$ iron electronic density $n=6$, has unveiled surprises, such as orbital-selective phases. However, similar studies for $n=6$ iron chains are still rare. Here, a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional $n=6$ iron chain Ce${}_2$O${}_2$FeSe${}_2$, with focus on the effect of doping. Specifically, introducing the Hubbard $U$ and Hund $J_H$ couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from $n=6$. For the realistic Hund coupling $J_H/U=1/4$, several electronic phases were obtained, including a metal, orbital-selective Mott, and Mott insulating phases. Doping away from the parent phase, the competition of many tendencies leads to a variety of magnetic states, such as ferromagnetism, as well as several antiferromagnetic and magnetic "block" phases. In the hole-doping region, two different interesting orbital-selective Mott phases were found: OSMP1 (with one localized orbital and two itinerant orbitals) and OSMP2 (with two localized orbitals and one itinerant orbital). Moreover, charge disproportionation phenomena were found in special doping regions. We argue that our predictions can be tested by simple modifications in the original chemical formula of Ce${}_2$O${}_2$FeSe${}_2$.

arXiv comment9 pages, 6 figures

References in corpus (69)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• The density-matrix renormalization group
• Correlated Electrons in High Temperature Superconductors
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Superconductivity in Iron Compounds
• A Common Thread: the pairing interaction for the unconventional superconductors
• Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
• 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
• Incommensurate magnetic order in the alpha-Fe(Te,Se) superconductor systems
• First-order magnetic and structural phase transitions in Fe${}_{1+y}$Se${}_x$Te${}_{1-x}$
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• Recent advances in iron-based superconductors toward applications
• Discovery of Orbital-Selective Cooper Pairing in FeSe
• A Novel Large Moment Antiferromagnetic Order in K0.8Fe1.6Se2 Superconductor
• Selective Mottness as a key to iron superconductors
• New Trends in Density Matrix Renormalization
• The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
• Orbital-Selective Mott transition out of band degeneracy lifting
• Common Crystalline and Magnetic Structure of superconducting A2Fe4Se5
• Observation of Temperature-Induced Crossover to an Orbital-Selective Mott Phase in A${}_x$Fe${}_{2-y}$Se${}_2$ (A=K, Rb) Superconductors
• Pressure-induced Superconductivity in the Iron-based Ladder Material BaFe2S3
• Three orbital model for the iron-based superconductors
• Observation of universal strong orbital-dependent correlation effects in iron chalcogenides
• Orbital-selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K(1-x)Fe(2-y)Se2
• Imaging Orbital-selective Quasiparticles in the Hund's Metal State of FeSe
• Orbital Selective Magnetism in the Spin-Ladder Iron Selenides Ba${}_{1-x}$K${}_x$Fe${}_2$Se${}_3$
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• The Density Matrix Renormalization Group for Strongly Correlated Electron Systems: A Generic Implementation
• Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions
• Block magnetic excitations in the orbitally selective Mott insulator BaFe2Se3
• Exotic magnetic order in the orbital-selective Mott regime of multiorbital systems
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• Experimental Observation of Incoherent-Coherent Crossover and Orbital Dependent Band Renormalization in Iron Chalcogenide Superconductors
• Sequential structural and antiferromagnetic transitions in BaFe${}_2$Se${}_3$ under pressure
• 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)
• First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe${}_4$)${}_2$I
• Spin dynamics of the block orbital-selective Mott phase
• Quasi-one-dimensional ferroelectricity and piezoelectricity in WO$X_4$ halogens
• Fingerprints of an Exotic Orbital-Selective Mott Phase in the Block Magnetic State of BaFe${}_2$Se${}_3$ Ladders
• Orbital selectivity in electron correlations and superconducting pairing of iron-based superconductors
• Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors
• Orbital-selective Peierls phase in the metallic dimerized chain MoOCl${}_2$
• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Peierls transition, ferroelectricity, and spin-singlet formation in the monolayer VOI${}_2$
• Block-spiral magnetism: An exotic type of frustrated order
• The magnetic and electronic properties of Oxyselenides - influence of transition metal ions and lanthanides
• Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe${}_2$Te${}_3$
• Interaction-induced topological phase transition and Majorana edge states in low-dimensional orbital-selective Mott insulators
• Gradual Enhancement of Stripe-Type Antiferromagnetism in Spin Ladder Material BaFe${}_2$S${}_3$ Under Pressure
• Quantum phase transition between orbital-selective Mott states in Hund's metals
• Magnetic states of iron-based two-leg ladder tellurides
• A General Mechanism for Orbital Selective Phase Transitions
• Magnetic states of quasi-one-dimensional iron chalcogenide Ba${}_2$FeS${}_3$
• Origin of the Magnetic and Orbital ordering in $\alpha$-Sr${}_2$CrO${}_4$
• Emergence of Superconductivity in Doped Multiorbital Hubbard Chains
• Block orbital-selective Mott insulators: a spin excitation analysis
• Weakly coupled alternating $S=1/2$ chains in the distorted honeycomb lattice compound Na${}_2$Cu${}_2$TeO${}_6$
• Robust block magnetism in the spin ladder compound BaFe${}_2$Se${}_3$ under hydrostatic pressure
• Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$
• Orbital ordering in the layered perovskite material CsVF${}_4$
• Magnetism of the Fe${}^{2+}$ and Ce${}^{3+}$ sublattices in Ce${}_2$O${}_2$FeSe${}_2$: a combined neutron powder diffraction, inelastic neutron scattering and density functional study
• Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux
• Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
• Competing phases and orbital-selective behaviors in the two-orbital Hubbard-Holstein model
• Intertwined charge, spin, and pairing orders in doped iron ladders

Cited by in corpus (15)

• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Stability of the novel interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models
• Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl${}_2$ and OsOCl${}_2$
• Can Orbital-Selective Néel Transitions Survive Strong Nonlocal Electronic Correlations?
• Magnetic Correlations and Pairing Tendencies of the Hybrid Stacking Nickelate Superlattice La${}_7$Ni${}_5$O${}_{17}$ (La${}_3$Ni${}_2$O${}_7$/La${}_4$Ni${}_3$O${}_{10}$) under Pressure
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Compressive Strain Turns $s^{\pm }$ into $d$-Wave Pairing in One-unit-cell La${}_3$Ni${}_2$O${}_7$ Thin Film Via Substrate-Induced Hole Doping
• Block Mott insulating state induced by next-nearest neighbor hopping in the S = 3/2 zigzag chain BaCoTe2O7
• Magnon damping and mode softening in quantum double-exchange ferromagnets
• Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe${}^{3+}$ chalcogenide chain
• Eliminating Orbital Selectivity from the Metal-Insulator Transition by Strong Magnetic Fluctuations
• Altermagnetism in Folded Iron Chain Systems