标题：DFT calculations on structural and electronic properties of Bi2MO6(M = Cr, Mo, W)
作者：Lai, Kangrong ;Wei, Wei ;Dai, Ying ;Ruiqin, Zhang ;Huang, Baibiao
作者机构：[Lai, Kangrong ;Wei, Wei ;Dai, Ying ;Huang, Baibiao ] School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, 更多
摘要：The electronic structure calculations were performed based on DFT for photocatalyst Bi2MO6(M = Cr, Mo and W). The band-gap nature of Bi2MO6is direct, and band-gaps are 1.045, 1.98 and 2.3 eV or 1.245, 1.96 and 2.2 eV, corresponding to whether adopt the Bi 5d states or not. The valence and conduction bands in all the three systems are mostly composed of M nd, O 2p and Bi 6p orbitals. Bi 5d states widen the valence- bands and conduction-bands of Bi2MoO6and Bi2WO6. Bi 5d states of Bi2CrO6 narrow the valence-band, but do not change its conduction- band. The covalent behavior of Bi-O and M-O bonds is obvious in the three relaxed systems according to bond order values. Mulliken population analyses reveal that from Bi2CrO6 to Bi2WO6, the atomic populations of Bi increase while those of M decrease, showing the reduction in oxidative capability of Bi2MO6. © The Nonferrous Metals Society of China and Springer-Verlag Berlin Heidelberg 2011.