First-principles study of magnetic properties in Fe-ladder compound BaFe2S3

Abstract

We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the magnetic alignment in which the spins are coupled ferromagnetically along the rung and antiferromagnetically along the leg is the most stable in the possible magnetic structure within an Fe-ladder and is further stabilized with the periodicity char- acterized by the wave vector Q=(pi,pi,0), leading to the experimentally observed magnetic ground state. The magnetic exchange interaction between the Fe-ladders creates a tiny energy gap, whose size is in excellent agreement with the experiments. Applied pressure suppresses the energy gap and leads to an insulator-metal transition. Finally, we also discuss what type of orbitals can play crucial roles on the magnetic and insulator-metal transition.

References in corpus (12)

• Strong Correlations and Magnetic Frustration in the High Tc Iron Pnictides
• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• The challenge of unravelling magnetic properties in LaFeAsO
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• Magnetism and Charge Dynamics in Iron Pnictides
• Pressure-induced Superconductivity in the Iron-based Ladder Material BaFe2S3
• A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Block magnetic excitations in the orbitally selective Mott insulator BaFe2Se3
• Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe${}_2$Se${}_3$
• Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors
• Magnetism of BaFe2Se3 studied by Mössbauer spectroscopy

Cited by in corpus (23)

• 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)
• The magnetic precursor of the pressure-induced superconductivity in Fe-ladder compound
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Orbital order and fluctuations in the two-leg ladder materials BaFe${}_2{X}_3$ ($X$ = S and Se) and CsFe${}_2$Se${}_3$
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• Pairing Tendencies in a Two-orbital Hubbard Model in One Dimension
• Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe${}_2$Te${}_3$
• Gradual Enhancement of Stripe-Type Antiferromagnetism in Spin Ladder Material BaFe${}_2$S${}_3$ Under Pressure
• Bandwidth controlled insulator-metal transition in BaFe${}_2$S${}_3$: A Mössbauer study under pressure
• Strong ferromagnetic exchange interaction in the parent state of the superconductivity in BaFe${}_2$S${}_3$
• Magnetic states of iron-based two-leg ladder tellurides
• Emergence of Superconductivity in Doped Multiorbital Hubbard Chains
• Polar State induced by Block-type Lattice Distortions in BaFe2Se3 with Quasi-One-Dimensional Ladder Structure
• Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$
• Strong electronic correlations and Fermi surface reconstruction in the quasi-one dimensional iron superconductor BaFe2S3
• Non-superconducting electronic ground state in pressurized BaFe${}_2$S${}_3$ and BaFe${}_2$S${}_{2.5}$Se${}_{0.5}$
• Magnetic-order-driven metal-insulator transitions in the quasi-one-dimensional spin-ladder compounds BaFe${}_2$S${}_3$ and BaFe${}_2$Se${}_3$
• Renormalization group analysis for the quasi-1D superconductor BaFe${}_2$S${}_3$
• Structural, magnetic, and electronic evolution of the spin-ladder system BaFe${}_2$S${}_{3-x}$Se${}_x$ with isoelectronic substitution
• Thermal Properties of Rung Disordered Two-leg Quantum Spin Ladders: Quantum Monte Carlo Study
• Thermodynamic properties of disordered quantum spin ladders
• PhD Thesis: Electronic correlations in multiorbital systems