Proximity of LaOFeAs to a magnetic instability

Abstract

We investigate the effect of external pressure on the Fe magnetic moment in undoped LaOFeAs within the framework of density functional theory and show that this system is close to a magnetic instability: The Fe moment is found to drop by nearly a factor of 3 within a pressure range of $\pm$ 5 GPa around the calculated equilibrium volume. While the Fe moments show an unusually strong sensitivity to the spin arrangement (type of anti-ferromagnetic structure), the low temperature structural distortion is found to have only a minor influence on them. Analysis of the Fermi surface topology and nesting features shows that these properties change very little up to pressures of at least 10 GPa. We discuss the magnetic instability in terms of the itinerancy of this system.

5 pages, 4 figures

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Cited by in corpus (11)

• Interplay between magnetic properties and Fermi surface nesting in iron pnictides
• Microscopic origin of pressure-induced phase transitions in iron-pnictide $AF{e}_{2}A{s}_2$ superconductors: an {ab initio} molecular-dynamics study
• Tight binding model for iron pnictides
• Itinerant Nature of Magnetism in Iron Pnictides: A first principles study
• Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
• Supercell studies of the Fermi surface changes in the electron-doped superconductor LaFeAsO${}_{1-x}$F${}_x$
• Theoretical investigation of the electronic and magnetic properties of the orthorhombic phase of Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$
• Magnetism driven by strong electronic correlation in the heavily carrier-doped iron oxypnictide LaFeAsO${}_{0.49}$H${}_{0.51}$
• Importance of Itinerancy and Quantum Fluctuations for the Magnetism in Iron Pnictides
• Study of the hyperfine fields in the BaFe${}_2$As${}_2$ family and its relation to the magnetic moment
• Pressure effect on superconductivity and magnetism in FeSex