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Abstract
The electronic structures of tetragonal palladium oxide (PdO, space group P42/mmc) were calculated using the first-principles DFT+U and DFT+U+V methods. The calculations gave the band gap that reproduced the experimental values. It was found that the conduction band comprised the anti-bonding interactions of Pd 4dzx-O 2p and Pd 4dzx-O 2s, whereas the valence band mainly comprised the anti-bonding interactions of Pd 4dz2-O 2p and Pd 4dx2-y2-O 2p.
