Gutzwiller theory of band magnetism in LaOFeAs

Abstract

We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasi-particle bands of LaOFeAs. The Fe3d--As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band Hubbard model. The full atomic interaction between the electrons in the iron orbitals is parameterized by the Hubbard interaction U and an average Hund's-rule interaction J. We reproduce the experimentally observed small ordered magnetic moment over a large region of (U,J) parameter space. The magnetically ordered phase is a stripe spin-density wave of quasi-particles.

4 pages, 5 figures

References in corpus (8)

• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• High-temperature superconductivity in iron-based materials
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Near-degeneracy of several pairing channels in multiorbital models for the Fe-pnictides
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Magnetism and Charge Dynamics in Iron Pnictides
• On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors

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