High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Cormac Toher,1 Jose J. Plata,1 Ohad Levy,1,* Maarten de Jong,2 Mark Asta,2 Marco Buongiorno Nardelli,3 and Stefano Curtarolo4,† 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, USA 3Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA 4Materials Science, Electrical Engineering, Physics, and Chemistry, Duke University, Durham, North Carolina 27708, USA (Received 29 July 2014; revised manuscript received 13 October 2014; published 12 November 2014)