Transport Coefficients with WIEN2k

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Presentation transcript:

Transport Coefficients with WIEN2k Jorge O. Sofo Department of Physics Department of Materials Science and Engineering

Thermoelectrics

Thermoelectrics

Conductivity 101 Drude et al. k-q q k

Conductivity 101 ky kx

Conductivity 101

Conductivity 2k First Born Approximation Acoustic phonons Optical phonons (polar, non-polar) Ionized impurities Inter-valley scattering …

Careful… Doping: rigid band Gap problem Temperature dependence of the electronic structure. Alloys. Single site approximations do not work. Many k-points

For free…

Application to Thermoelectrics

Transport Distribution

Application to Thermoelectrics: The best thermoelectric

Transport Distribution

Bi2Te3

Opals Different scattering for phonons and electrons. Work done for Allied Signal Corp. Not an alternative… 

Summary Tool to explore new compounds, pressure, “negative” pressure. Prediction of a new compound by G. Madsen. Easy to expand adding new Scattering Mechanisms Limited applications to “non-correlated” semiconductors.

Collaborators Claudia Ambrosch-Draxl (UNI-GRAZ) Georg Madsen John Badding (Penn State) Timo Thonhauser (Wake Forest) Tom Scheidemantel (Penn State) With the always present coaching of Jerry Mahan.

Bismuth

Bi vs. Bi2Te3 Thonhauser, Scheidemantel, Sofo, Appl. Phys. Lett. 2004

Why is Bi so good?

Is there any hope?