标题：Theoretical investigation of the thermoelectric transport properties of BaSi2
作者：Peng, Hua ;Wang, Chun-Lei ;Li, Ji-Chao ;Zhang, Rui-Zhi ;Wang, Hong-Chao ;Sun, Yi
作者机构：[Peng, Hua ;Wang, Chun-Lei ;Li, Ji-Chao ;Zhang, Rui-Zhi ;Wang, Hong-Chao ] School of Physics, State Key Laboratory of Crystal Materials, Shandong Univ 更多
来源：Chinese Physics B
摘要：The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties. © 2011 Chinese Physical Society and IOP Publishing Ltd.