用第一性原理对金属化合物NaPd3O4进行了电子结构与光学性质的理论研究。结果表明该材料导电的主要原因是由于Pd原子d轨道电子的贡献, 氧原子p轨道电子对导电性也有影响, 实质上钠原子对这种材料的导电性几乎没起作用, 并且在O原子和Pd原子之间存在着离子键。基于电子能带结构并对介电函数的虚部作相应的解释, 同时对NaPd3O4的反射系数、吸收系数、能量损失系数、折射系数和湮灭系数等光学性质进行了研究。

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.