The electronic structures of Ca_3Co_2O_6 and Ni-doped ones are calculated using density functional and discrete variation method(DFT-DVM).

• 用离散变分密度泛函方法(DFT DVM)计算了钴酸盐Ca3Co2O6及其掺镍体系；讨论了电子结构；化学键等与热电性能之间的关系.