@article{oai:nagoya.repo.nii.ac.jp:00022994,
 author = {Watanabe, Shinta and Sawada, Yuki and Nakaya, Masato and Yoshino, Masahito and Nagasaki, Takanori and Kameyama, Tatsuya and Torimoto, Tsukasa and Inaba, Yusuke and Takahashi, Hideharu and Takeshita, Kenji and Onoe, Jun},
 journal = {Journal of Applied Physics},
 month = {Jun},
 note = {We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe2+ to Fe3+ but also the 3d-3d intra-transitions of Fe3+ ions. In addition, the spin crossover transition of Fe3+ predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe2+ ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni 3+ ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe2+ ions and the charge-transfer transitions from Fe2+ to Ni 3+ in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.},
 pages = {235102--235102},
 title = {Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations},
 volume = {119},
 year = {2016}
}