Electronic and magnetic states of Fe ions in Co 2 FeBO 5

The ludwigite Co 2 FeBO 5 has been studied experimentally using 57 Fe Mössbauer spectroscopy and theoretically using DFT + GGA calculations. The room-temperature Mössbauer spectra are composed of four quadrupole doublets corresponding to the high-spin Fe 3+ ions in octahedral oxygen coordination. All components undergo splitting below 117 K due to the magnetic hyperfine fields. The DFT + GGA calculations performed for three models of Fe ion distributions have revealed that the ground state corresponds to the “Fe4(HS)” model with the high-spin Fe 3+ ions located at the M4 site and the high-spin Co 2+ ions located at the M1, M2, and M3 sites. A ferrimagnetic ground state, with the Co and Fe magnetic moments being nearly parallel to the b -axis and a total magnetic moment of circa 1.1 μ B f.u. −1 , was found. The other Fe distributions cause an increase in the local octahedral distortions and transformation of the spin state. The calculated quadrupole splitting values are in good agreement with the experimental values obtained by Mössbauer spectroscopy.