A density functional theory investigation of the electronic structure …
(We note that we used a different crystal structure, the PBE + U structure, in figure 5 (a), while we used the optimal PBE structure in figure 2 (b).) In spite of some similarities in the description of electronic structures of bulk magnetite, there is a noticeable difference in the band gap energies and the nature of the Fe 3 d orbitals near ...
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