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Recent progress on first-principles lattice thermal conductivity calculations

A talk by Atsushi Togo, Elements Strategy Initiative for Structural Materials, Kyoto University

DATE / TIME: Monday, May 29th 2017, 4:00 p.m.
Erwin Schrödinger Lecture Hall, 5th floor, Boltzmanngasse 5, 1090 Vienna

ABSTRACT: These years I have been working on phonon-phonon interaction and lattice thermal conductivity calculations. Recently these calculations collect more interests because the couple of first-principles calculation and linearlized phonon-Boltzmann-equation gives reasonable and systematic prediction of lattice thermal conductivities with mild computational demand. When we wanted to calculate them, already there existed a nice first-principles calculation code, therefore we only needed to develop a post-processing-type code. I will present how the code is written, how it works, and how it is used.






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