【摘 要】
：
用第一性原理对金属化合物NaPd_3O_4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
【机 构】
：
咸宁学院电子与信息工程学院,华北水利水电学院,
论文部分内容阅读
用第一性原理对金属化合物NaPd_3O_4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NaPd_3O_4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。
The first principle of the metal compound NaPd_3O_4 electronic structure and optical properties of the theoretical study. The results show that the material is mainly due to the contribution of the d orbital electrons of the Pd atoms. The p orbital electrons of the oxygen atoms also have an influence on the conductivity. In essence, the sodium atoms have little effect on the conductivity of the material, Pd atom exists between the ionic bond. Based on the electronic band structure and the corresponding explanation of the imaginary part of the dielectric function, the optical properties of NaPd_3O_4, such as reflection coefficient, absorption coefficient, energy loss coefficient, refractive index and annihilation coefficient, are studied.
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