The relations between electronic structure,chemical bond and thermoelectric property of misfit layered cobaltite of Ca_3Co_(4)O_9 and La-doped series are studied using density function and discrete variation method (DFT-DVM).

• 用离散变分密度泛函方法(DFT DVM)计算了失配层钴酸盐Ca3Co4O9及其掺La系列,讨论了电子结构、化学键等与热电性能之间的关系。