title: Ultralow Thermal Conductivity in Full Heusler Semiconductors.
abstract: Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: Jiangang
authors: J
authors: He
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: Maximilian
authors: M
authors: Amsler
authors: Department of Materials Science and Engineering, University of California, Los Angeles, California 90095, USA.
authors: Yi
authors: Y
authors: Xia
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: S Shahab
authors: SS
authors: Naghavi
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: Vinay I
authors: VI
authors: Hegde
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: Shiqiang
authors: S
authors: Hao
authors: Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland.
authors: Stefan
authors: S
authors: Goedecker
authors: Department of Materials Science and Engineering, University of California, Los Angeles, California 90095, USA.
authors: Vidvuds
authors: V
authors: Ozoliņš
authors: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors: Chris
authors: C
authors: Wolverton