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Using first-principles calculations, we demonstrate that the magneticexchange interaction and the magnetocrystalline anisotropy of biatomic Fechains grown in the trenches of the 5x1 reconstructed Ir(001) surface dependsensitively on the atomic arrangement of the Fe atoms. Two structuralconfigurations have been considered which are suggested from recentexperiments. They differ by the local symmetry and the spacing between the twostrands of the biatomic Fe chain. Since both configurations are very close intotal energy they may coexist in experiment. We have investigated collinearferro- and antiferromagnetic solutions as well as a collinear state with twomoments in one direction and one in the opposite direction (up-down-up-state).For the structure with a small interchain spacing, there is a strong exchangeinteraction between the strands and the ferromagnetic state is energeticallyfavorable. In the structure with larger spacing, the two strands aremagnetically nearly decoupled and exhibit antiferromagnetic order along thechain. In both cases, due to hybridization with the Ir substrate the exchangeinteraction along the chain axis is relatively small compared to freestandingbiatomic iron chains. The easy magnetization axis of the Fe chains alsoswitches with the structural configuration and is out-of-plane for theferromagnetic chains with small spacing and along the chain axis for theantiferromagnetic chains with large spacing between the two strands. Calculatedscanning tunneling microscopy images and spectra suggest the possibility toexperimentally distinguish between the two structural and magneticconfigurations.

Structurally-driven magnetic state transition of biatomic Fe chains on Ir(001)