Transport in doped skutterudites: Ab initio electronic structure calculations

作     者：L. Chaput P. Pécheur J. Tobola H. Scherrer 

作者机构：Laboratoire de Physique des Matériaux UMR 75560 ENSMN Parc de Saurupt 54042 Nancy France Faculty of Physics and Applied Computer Science AGH University of Science and Technology Aleja Mickiewicza 30 30-059 Cracow Poland 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2005年第72卷第8期

页      面：085126-085126页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：We present ab initio calculations of conductivity, thermopower, Lorenz factor, and Hall coefficient for doped cobalt antimony skutterudites which are currently investigated experimentally for their thermoelectric properties. The electronic structure is calculated by the full potential linear augmented-plane-wave method. Using the results and shifting the Fermi level in a rigid way to mimic doping, Onsager coefficients are calculated in the framework of Boltzmann transport theory with a constant relaxation time. To this end electron velocities are calculated using a spectral collocation method. These results compare favorably with experiments.