title: Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization.
abstract: Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54,779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV, which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.|Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Kyoto 606-8501, Japan.|Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba 305-0047, Japan.
authors.forename: Atsuto
authors.initials: A
authors.lastname: Seko
authors.affiliation: Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Kyoto 606-8501, Japan.
authors.forename: Atsushi
authors.initials: A
authors.lastname: Togo
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.|Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba 305-0047, Japan.
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Hayashi
authors.affiliation: Department of Computational Biology, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan.|Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba 305-0047, Japan.|Biomedical Research Institute, National Institute of Advanced Industrial Science and Technology, 2-4-7 Aomi Koto-ku, Tokyo 135-0064, Japan.
authors.forename: Koji
authors.initials: K
authors.lastname: Tsuda
authors.affiliation: Université de Lorraine, LEMTA, Centre National de la Recherche Scientifique, Unité Mixte de Recherche 7563, BP 70239, 54506 Vandœuvre Cedex, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Chaput
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.|Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Kyoto 606-8501, Japan.|Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba 305-0047, Japan.|Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan.
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka
mesh_terms: D001499:Bayes Theorem; D003460:Crystallization; D008962:Models, Theoretical; D012492:Salts / Q000737:chemistry; D013814:Thermal Conductivity; D017967:Zinc Compounds / Q000737:chemistry
chemical_list: D012492:Salts; D017967:Zinc Compounds