Title :
First principles studies of novel thermoelectric materials
Author :
Singh, David J. ; Fornari, M. ; Feldman, J.L. ; Mazin, I.I.
Author_Institution :
Center for Comput. Mater. Sci., Naval Res. Lab., Washington, DC, USA
fDate :
Aug. 29 1999-Sept. 2 1999
Abstract :
The use of first principles calculations based on density functional theory to determine electronic and vibrational properties of novel thermoelectric materials is illustrated by their application to La-filled skutterudites. Vibrational properties are briefly discussed in relation to the identification of phonons responsible for heat conduction and the effect of the filling ions on these. The electronic properties are surveyed for various combinations of pnictogen and transition metal atoms. A promising arsenide composition is identified for further study as a p-type high temperature material.
Keywords :
ab initio calculations; density functional theory; electron-phonon interactions; lanthanum compounds; thermal conductivity; thermoelectric power; La-filled skutterudites; density functional theory; electronic properties; first principles calculations; heat conduction; thermoelectric materials; Composite materials; Conducting materials; Density functional theory; Kinetic theory; Lattices; Phonons; Scattering; Temperature; Thermal conductivity; Thermoelectricity;
Conference_Titel :
Thermoelectrics, 1999. Eighteenth International Conference on
Conference_Location :
Baltimore, MD, USA
Print_ISBN :
0-7803-5451-6
DOI :
10.1109/ICT.1999.843427
