Abstract
Electronic structural features of the charge ordered (CO) state in Fe${}_{2}$OBO${}_{3}$ have been theoretically calculated by using the ab initio method and analyzed in comparison with the experimental results of electron energy-loss spectroscopy (EELS). Structural relaxations using GGA+U reveal that the CO structure has a supercell of 2$a$ \ifmmode\times\else\texttimes\fi{} $b$ \ifmmode\times\else\texttimes\fi{} $c$ with the CO modulation along the $a$-axis direction. The theoretical investigations suggest that both lattice distortions and electrostatic repulsion are essentially important for understanding the properties of the CO state in the present system. This conclusion is also supported by the agreement between experimental and theoretical data for the O-$K$ and Fe-${L}_{2,3}$ edges in the electron energy-loss spectra. Moreover, both bond-valence-sum and spectral analysis demonstrate that the CO state adopts a quasi-ionic nature in Fe${}_{2}$OBO${}_{3}$.
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