Band Narrowing and Mott Localization in Iron OxychalcogenidesLa2O2Fe2O(Se,S)2

2009/12/31 by Jian-Xin Zhu, Jian‐Xin Zhu, Rong Yu +10 · 130 citations
Materials Science · Physics and Astronomy · #Computer science #Crystal Structures and Properties #Iron-based superconductors research #Physics #Rare-earth and actinide compounds #cond-mat.str-el #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevlett.104.216405

published in Physical Review Letters 104(21), 216405 (American Physical Society) · 4 pages, 5 eps figures. Version to appear in Phys. Rev. Lett

arxiv created 2010/05/07 · openalex publication_date 2010/05/28 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

Bad metal properties have motivated a description of the parent iron pnictides as correlated metals on the verge of Mott localization. What has been unclear is whether interactions can push these and related compounds to the Mott-insulating side of the phase diagram. Here we consider the iron oxychalcogenides La₂O₂Fe₂O(Se,S)₂, which contain an Fe square lattice with an expanded unit cell. We show theoretically that they contain enhanced correlation effects through band narrowing compared to LaOFeAs, and we provide experimental evidence that they are Mott insulators with moderate charge gaps. We also discuss the magnetic properties in terms of a Heisenberg model with frustrating J₁\mathrm\text\ensuremath-J₂\mathrm\text\ensuremath-J₂^\ensuremath' exchange interactions on a ``doubled'' checkerboard lattice.

Citations

• Correlated Electronic Structure ofLaO1−xFxFeAs
• Itinerant Magnetic Excitations in AntiferromagneticCaFe2As2
• Generalized Gradient Approximation Made Simple
• Model for the Magnetic Order and Pairing Channels in Fe Pnictide Superconductors
• Strong Correlations and Magnetic Frustration in the HighTcIron Pnictides
• Origin of the 150-K Anomaly in LaFeAsO: Competing Antiferromagnetic Interactions, Frustration, and a Structural Phase Transition

Cited by

• Electronic structure, spin state, and magnetism of the square-lattice Mott insulatorLa2Co2Se2O3from first principles
• Spin dynamics of aJ1−J2antiferromagnet and its implications for iron pnictides
• Quantum criticality in the iron pnictides and chalcogenides
• Magnetic surface reconstruction in the van der Waals antiferromagnet Fe1+xTe
• Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles
• Phase separation and frustrated square lattice magnetism of Na1.5VOPO4F0.5
• Spin dynamics of aJ1-J2-Kmodel for the paramagnetic phase of iron pnictides
• Exploration of iron-chalcogenide superconductors
• New Layered Fluorosulfide SrFBiS2
• Electron Correlation and Spin Dynamics in Iron Pnictides and Chalcogenides
• Phonon and magnetic dimer excitations in Fe-basedS=2spin-ladder compound BaFe2Se2O

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