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- W2358237233 abstract "The electronic structure of double tungstate NaBi(WO_4)_2 (NBW) crystal was investigated by the relativistic self-consistent discrete variational(DVM) method with embedded cluster approach. The band gap of (Bi_4Na_4W_5O_(20))~(6+) cluster is 4.1eV, which is corresponding to the experiment data. The simulation results show that the conduction band is mainly made up of W_(5d) and Bi_(6p_(1/2)) orbits, and the valence band is made up of O_(2p) orbit.The results also show that the different configurations of Na and Bi ions in the NBW crystal will lead to the different energies of Bi_(6p_(1/2)) orbit, which can affect the energy gap of the crystal." @default.
- W2358237233 created "2016-06-24" @default.
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- W2358237233 date "2005-01-01" @default.
- W2358237233 modified "2023-09-23" @default.
- W2358237233 title "Electronic Structure of NaBi(WO_4)_2 Crystal Simulated by Density Functional Theory" @default.
- W2358237233 hasPublicationYear "2005" @default.
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