Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition

Abstract

From first principles calculations we find that the nearest and next nearest neighbor superexchange interactions between Fe ions in LaOFeAs are large, antiferromagnetic (AF), and give rise to a frustrated magnetic ground state which consists of two interpenerating AF square sublattices with M(Fe)=0.48${\mu }_B$. The system lowers its energy further by removing the frustration via a structural distortion. These results successfully explain the magnetic and structural phase transitions in LaOFeAs recently observed by neutron scattering. The presence of competing strong antiferromagnetic exchange interactions and the frustrated ground state suggest that magnetism and superconductivity in doped LaOFeAs may be strongly coupled, much like in the high-T${}_c$ cuprates.

arXiv comment4.2 pages, 5 figures, see http://www.ncnr.nist.gov/staff/taner/laofeas for more information

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• A first principles study on FeAs single layers
• Magnetic softness in iron-based superconductors
• The influence of the structural transition on magnetic fluctuations in NaFeAs
• The mechanism of anisotropic exchange interaction in superconducting iron arsenides
• High resolution Compton scattering as a Probe of the Fermi surface in the Iron-based superconductor $La{O}_{1-x}{F}_{x}FeAs$
• Superconducting states of a J1-J2-K model for iron pnictides
• Superconducting Mechanism through direct and redox layer doping in Pnictides
• Two-orbital quantum spin model of magnetism in the iron pnictides
• PhD Thesis: Electronic correlations in multiorbital systems
• Hund's coupling and electronic anisotropy in the spin-density wave state of iron pnictides
• Magnetic properties of iron pnictides from spin-spiral calculations
• Emergent Ising degrees of freedom above double-stripe magnetism
• Band antiferromagnetism in a two-band model for iron pnictides