Direct and Indirect Effects of Filling on Electronic Structure of Skutterudites
We perform ab-initio computations to investigate the family of CoSb(3) skutterudites in an attempt to develop deeper understanding of the effect of fillers. Primary focus is on Ba-filled CoSb(3) Systems. while Ca and Sr-filled systems are also compared for checking consistency. We analyze both global and local structural effects of filling. We show the specific deformation of Sb network introduced by the filler. Such a deformation is localized around the tiller site since soft Sb rings accommodate the distortion. Rearrangement of Sb atoms affects the band structures. and we perform additional analysis to clarify the effect of volume on the band gap. Phonon dispersions are briefly discussed, and filler-dominated vibrations are identified. These modes form the first optical modes at Gamma. They manifest themselves in phonon dispersion curves as flat lines, showing that they are localized, while filler vibration is strongly coupled with nearby Sb atoms.
Record created on 2012-06-29, modified on 2016-08-09