Chinese Journal of Lasers, Volume. 36, Issue 8, 2126(2009)
Electronic Structure and Optical Properties of NaPd3O4
With the help of abinitio full-potential linearized augmented plane wave (FPLAPW) method, the calculations of the electronic structure and linear optical properties are carried out for NaPd3O4 for the first time. The results show that the conductive of this material is mainly due to the contribution of Pd atom d orbital. The p orbits of the oxygen atom have also important influence for the conductivity. In essence, sodium atoms on the conductivity of the materials have played almost no role. There exists the ionic bond between O atom and Pd atom. Meanwhile, the spectral peaks at the transitions are analyzed from the imaginary part of the dielectric function. Furthermore, the origin of the different optical properties has been discussed.
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Cheng Zhengze, Xu Bin, Wu Siqing. Electronic Structure and Optical Properties of NaPd3O4[J]. Chinese Journal of Lasers, 2009, 36(8): 2126