1997/05/07 by David J. Singh, D. J. Singh, I. I. Mazin · 2 citations
Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Magnetic and transport properties of perovskites and related materials #Rare-earth and actinide compounds #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.56.r1650
published as Phys. Rev. B, v.56, R1650 (1997) · 4 RevTeX pages (10pt), 3 embedded figures
arxiv created 1997/05/07 · openalex publication_date 1997/07/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in turn used to determine transport related quantities. Virtual crystal calculations for La(Fe,Co)4Sb12 show that the system obeys near rigid band behavior with varying Co concentration, and has a substantial band gap at a position corresponding to the composition LaFe3% CoSb12. The valence band maximum occurs at the Γ point and is due to a singly degenerate dispersive band, which by itself would not be favorable for high thermopower. However, very flat transition metal derived bands occur in close proximity and become active as the doping level is increased, giving a non-trivial dependence of the properties on carrier concentration and explaining the favorable thermoelectric properties.