Title :
Effects of defects and impurities on electronic properties in skutterudites
Author :
Akai, Koji ; Kurisu, Hiroki ; Moriyama, Takashi ; Yamamoto, Setuo ; Matsuura, Mitsuru
Author_Institution :
Fac. of Eng., Yamaguchi Univ., Japan
Abstract :
The transport properties of non-doped and doped skutterudites are discussed, based on results of the band structure calculation. The calculation is carried out by the full-potential linearized augmented plane-wave (FLAPW) method with the generalized gradient approximation (GGA). Firstly the electronic structure of doped CoSb3 is calculated when an impurity atom is put in a void of the skutterudite structure. Secondly the thermoelectric power is calculated with the constant relaxation-time approximation in the skutterudite antimonides by using the realistic electron bands. RhSb3 differs from IrSb3 in the band structure near the Fermi level. This difference appears strongly in the thermoelectric power at a low doping case
Keywords :
APW calculations; Fermi level; band structure; cobalt compounds; defect states; density functional theory; impurity states; iridium compounds; rhodium compounds; semiconductor materials; thermoelectric power; CoSb3; FLAPW method; Fermi level; IrSb3; RhSb3; band structure; band structure calculation; constant relaxation-time approximation; defects; doped CoSb3; doped skutterudites; electronic properties; full-potential linearized augmented plane-wave; generalized gradient approximation; impurities; skutterudite antimonides; skutterudites; thermoelectric power; transport properties; Atomic measurements; Doping; Electrons; Impurities; Performance evaluation; Power measurement; Semiconductor materials; Tellurium; Thermoelectricity; Tin;
Conference_Titel :
Thermoelectrics, 1998. Proceedings ICT 98. XVII International Conference on
Conference_Location :
Nagoya
Print_ISBN :
0-7803-4907-5
DOI :
10.1109/ICT.1998.740328
