Carrier mobility and thermal expansions from first-principles calculations

Date: 20 April 2016

Venue: University of Antwerp - Campus Groenenborger - Room U.241 - Groenenborgerlaan 171 - 2000 Antwerpen

Time: 4:00 PM - 5:00 PM

Organization / co-organization: Condensed Matter Theory

Short description: Condensed Matter Theory seminar presented by Yierpan Aierken

Density functional theory has been intensively used for the property determination of materials. Its accuracy and computational cost are considered to be acceptable for drawing realistic conclusions that can be compared with experimental results. While some of the properties evaluation come cheap, e.g. total energy, Fermi energy, lattice constants etc., others have to be determined from further analysis and additional calculations. In this talk, we will explain how to estimate carrier mobility in non-polar materials and calculate the thermal expansion coefficient of materials from first-principles calculations. These theories will be followed by examples from our recent publications.

Yierpan Aierken, CMT group, UAntwerpen

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