Electronic Structure and Mott Localization in Iron Deficient TlFe${}_{1.5}$Se${}_2$ with Superstructures

Abstract

Electronic structure and magnetic properties for iron deficient TlFe${}_{2-x}$Se${}_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the ground state exhibits a stripe-like antiferromagnetic ordering and opens a sizable band gap if the short-ranged Coulomb interaction of Fe-3d electrons is moderately strong, manifesting a possible Mott insulating state. While increasing Fe-vacancies from the $x=0$ side, where the band structure is similar to that of a heavily electron-doped FeSe system, the Mott localization can be driven by kinetic energy reduction as evidenced by the band narrowing effect. Implications of this scenario in the recent experiments on TlFe${}_{2-x}$Se${}_2$ are discussed.

References in corpus (22)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Maximally-localized Wannier functions for entangled energy bands
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Superconductivity at 41 K and its competition with spin-density-wave instability in layered CeO${}_{1-x}$F${}_x$FeAs
• Superconductivity and Phase Diagram in the Iron-based Arsenic-oxides ReFeAsO1-delta (Re = rare earth metal) without F-Doping
• Strong Correlations and Magnetic Frustration in the High Tc Iron Pnictides
• Competing Orders and Spin-Density-Wave Instability in La(O${}_{1-x}$F${}_x$)FeAs
• Thorium-doping induced superconductivity up to 56 K in Gd1-xThxFeAsO
• Superconductivity at 25 K in hole doped $(L{a}_{1-x}S{r}_x)OFeAs$
• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• Fe-based high temperature superconductivity with Tc=31K bordering an insulating antiferromagnet in (Tl,K)FexSe2 Crystals
• Electronic correlations in the iron pnictides
• Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies
• Antiferromagnetic superexchange interactions in LaOFeAs
• Band Narrowing and Mott Localization in Iron Oxychalcogenides La2O2Fe2O(Se,S)2
• Electronic structure and Fermi surface of new K intercalated iron selenide superconductor KxFe2Se2
• Electronic Structure of KFe${}_2$Se${}_2$ from First Principles Calculations
• Density Functional Study of the Over-Doped Iron Chalcogenide: TlFe${}_2$Se${}_2$ with ThCr${}_2$Si${}_2$ structure

Cited by in corpus (24)

• The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
• Common Crystalline and Magnetic Structure of superconducting A2Fe4Se5
• Orbital-selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K(1-x)Fe(2-y)Se2
• Electronic identification of the actual parental phase of KxFe2-ySe2 superconductor and its intrinsic mesoscopic phase separation
• Interplay between magnetism and superconductivity in iron-chalcogenide superconductors: crystal growth and characterizations
• Superconductivity in the iron selenide KxFe2Se2 (0 <= x <= 1)
• New ternary ThCr2Si2-type iron-selenide superconducting materials: synthesis, properties and simulations
• Block Spin Ground State and 3-Dimensionality of (K,Tl)Fe${}_{1.6}$Se${}_2$
• Theory for superconductivity in (Tl,K)Fe${}_x$Se${}_2$ as a doped Mott insulator
• Imaging the coexistence of superconductivity and a charge density modulation in K0.73Fe1.67Se2 superconductor
• The role of 245 phase in alkaline iron selenide superconductors revealed by high pressure studies
• Structural, Magnetic and Electronic Properties of the Iron-Chalcogenide A${}_x$Fe${}_{2-y}$Se${}_2$ (A=K, Cs, Rb, Tl and etc.) Superconductors
• Unconventional Mott Transition in KxFe2-ySe2
• Local Electronic Structure around a Single Impurity as a Test of Pairing Symmetry in (K,Tl)Fe${}_x$Se${}_2$ Superconductors
• Temperature and pressure evolution of the crystal structure of Ax(Fe1-ySe)2 (A = Cs, Rb, K) studied by synchrotron powder diffraction
• Study of the magnetic state of K${}_{0.8}$Fe${}_{1.6}$Se${}_2$ using the five-orbital Hubbard model in the Hartree-Fock approximation
• Mott localization in a pure stripe antiferromagnet Rb${}_{1-\delta }$Fe${}_{1.5-\sigma }$S${}_2$
• Elastic properties and inter-atomic bonding in new superconductor KFe2Se2 from first principles calculations
• Spin Waves and Spatially Anisotropic Exchange Interactions in the $\mathrm{S}=2$ Stripe Antiferromagnet Rb${}_{0.8}$Fe${}_{1.5}$S${}_2$
• A Three-Dimensional Tight-Binding Model and Magnetic Instability of KFe2e2
• Pressure-induced magnetic collapse and metallization of $\mathrm{TlF}{\mathrm{e}}_{1.6}\mathrm{S}{\mathrm{e}}_2$
• Dynamic approach to finite-temperature magnetic phase transitions in the extended J1- J2 model with vacancy order
• Fermi surface evolution and checker-board block-spin antiferromagnetism in $A_x$Fe${}_{2-y}$Se${}_2$
• Quasiparticle Scattering Interference in (K,Tl)FexSe2 Superconductors