Title :
Electronic structure and properties of novel thermoelectrics from first principles calculations
Author_Institution :
Complex Syst. Theory Branch, Naval Res. Lab., Washington, DC, USA
Abstract :
The application of first principles calculations based on density functional theory to novel thermoelectric materials is discussed. These calculations give an understanding of the electronic structure and transport coefficients that is often complementary to the view provided by experimental characterization efforts, and which is often useful in identifying promising materials and guiding their optimization. This is illustrated by examples in the skutterudites
Keywords :
band structure; density functional theory; semiconductor materials; thermal conductivity; thermoelectric power; band structure; density functional theory; first principles calculations; semiconductors; skutterudites; thermal conductivity; thermoelectrics; thermopower; transport coefficients; Conducting materials; Costs; Crystalline materials; Lattices; Leg; Refrigeration; Semiconductor device doping; Temperature; Thermal conductivity; Thermoelectricity;
Conference_Titel :
Solid-State and Integrated Circuit Technology, 1998. Proceedings. 1998 5th International Conference on
Conference_Location :
Beijing
Print_ISBN :
0-7803-4306-9
DOI :
10.1109/ICSICT.1998.786462
