Magnetic and vibrational properties of the uniaxialFe13O8cluster

We have performed all-electron density-functional-based calculations on the recently synthesized iron oxide ${\mathrm{Fe}}_{13}{\mathrm{O}}_8$ cluster. The ${\mathrm{Fe}}_{13}{\mathrm{O}}_8$ cluster shows a complicated magnetic structure, with several magnetically stable ferro-, ferri-, and antiferromagnetic states. The most stable state is a ferromagnetic state with a total moment of $32{\mu }_B$ per cluster. We report a systematic investigation of the electronic and magnetic structure of different magnetic states. For the most stable ferromagnetic state we calculate the magnetic anisotropy barrier and the complete vibrational spectra including IR and Raman intensities from density functional theory.