Density functional studies of the electronic structure and transport properties of thermoelectric materials
Appears in the following Collection
- Fysisk institutt 
AbstractThe present work was set to study materials, and in particular thermoelectric materials based on first-principle calculations. Density functional theory was used to calculate the electronic structure of skutterudites, Zintl compounds and black phosphorus. Transport properties can be obtained experimentally, but routines for calculating these from first-principles have not been fully developed. Thus, much effort was put into the development, implementation and testing of routines that calculate transport properties based on the electronic structure. Electron transfer analyses were also performed for selected skutterudites and Zintl compounds to explicitly investigate their bonds. The combination of experimental and theoretical studies is mutually beneficial and wherever possible experimental data have been included to verify or further investigate the electronic structure and transport properties.
List of Papers
Paper I Title: Bond analysis of phosphorus skutterudites: elongated lanthanum electron buildup in LaFe4P12 Authors: E. Flageâ€“Larsen, O. M. LÃ¸vvik, Ã˜. Prytz and J. TaftÃ¸ (2010) Computational Material Science 47 : 752-757, 2010.
Paper II Title: The influence of exact exchange corrections in van der Waals layered narrow band gap black phosphorus Authors: Ã˜. Prytz and E. Flageâ€“Larsen (2010) J. Phys.: Condens. Matter 22 : 01552, 2010.
Paper III Title: Electron energy loss spectroscopy of the L2,3 edge of phosphorus skutterudites and electronic structure calculations Authors: R. SÃ¦terli, E. Flageâ€“Larsen, Ã˜. Prytz, J. TaftÃ¸, K. Marthinsen and R. Holmestad (2009)Phys. Rev. B 80 : 075109,1-7, 2009.
Paper IV Title: Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu) Authors: E. S. Toberer, A. F. May, B. Melot, E. Flageâ€“Larsen and G. J. Snyder (2010) Dalton Trans. 4 : 1046-1054, 2010.
Paper V Title: Valence band study of thermoelectric Zintl SrZn2Sb2 and YbZn2Sb2 Authors: E. Flageâ€“Larsen, S. Diplas, E. S. Toberer and A. F. May Status: Submitted to Physical Review B, 12.08.2009