Antiferromagnetic superexchange interactions in LaOFeAs

Abstract

From first-principles calculations, we have studied the electronic and magnetic structures of the ground state of LaOFeAs. The Fe spins are found to be collinear antiferromagnetic ordered, resulting from the interplay between the strong nearest and next-nearest neighbor superexchange antiferromagnetic interactions. The structure transition observed by neutron scattering is shown to be magnetically driven. Our study suggests that the antiferromagnetic fluctuation plays an important role in the Fe-based superconductors. This sheds light on the understanding of the pairing mechanism in these materials.

5 pages and 7 figures; add the appendix to explain how to determine the nearest and next-nearest Fe-Fe exchange interactions J1 and J2. The overcounting on J1 and J2 in previous version in 2x2 Fe-Fe unit cell with the periodic boundary conditions has been corrected. It is found that J1 is close to J2

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• Superconductivity at 52 K in iron-based F-doped layered quaternary compound Pr[O1-xFx]FeAs
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• Doping-dependent Phase Diagram of LaO{\it M}As ({\it M}=V--Cu) and Electron-type Superconductivity near Ferromagnetic Instability
• Iron-based layered superconductor LaO${}_{1-x}$F${}_x$FeAs: an antiferromagnetic semimetal
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• Iron pnictides as a new setting for quantum criticality
• Spin Fluctuations, Interband Coupling, and Unconventional Pairing in Iron-based Superconductors
• Antiferromagnetically Driven Electronic Correlation in Iron Pnictides and Cuprates
• Universal linear-temperature dependence of static magnetic susceptibility in iron-pnictides
• ARPES studies of the electronic structure of LaOFe(P,As)
• Correlation effects in the iron pnictides
• Pnictides as frustrated quantum antiferromagnet close to a quantum phase transition
• Microscopic origin of pressure-induced phase transitions in iron-pnictide $AF{e}_{2}A{s}_2$ superconductors: an {ab initio} molecular-dynamics study
• Effect of Zn doping on magnetic order and superconductivity in LaFeAsO
• Influence of the Nd $4f$ states on the magnetic behavior and the electric field gradient of the oxypnictides superconductors NdFeAsO${}_{1-x}$F${}_x$
• Electronic and lattice dynamical properties of the iron-based superconductors LiFeAs and NaFeAs
• Doping evolution of itinerant magnetic excitations in Fe-based oxypnictides
• Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
• Quantum critical behavior driven by Hund's rule coupling in quantum antiferromagnets