Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

Physical Review Letters

Volumn 115, Issue 20, 2015, Pages

  Seko, Atsuto ^a,c   Togo, Atsushi ^a   Hayashi, Hiroyuki ^a,c   Tsuda, Koji ^b,c,d   Chaput, Laurent ^e   Tanaka, Isao ^a,c,f  

^a KYOTO UNIVERSITY   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^d NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^e UNIVERSITÉ DE LORRAINE   (France)

^f JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL LATTICES; DIGITAL LIBRARIES; ENERGY GAP; LATTICE VIBRATIONS; THERMOELECTRIC EQUIPMENT; THERMOELECTRICITY;

BAYESIAN OPTIMIZATION; DYNAMICS CALCULATIONS; ELECTRONIC BAND GAPS; HIGH CONVERSION EFFICIENCY; LATTICE THERMAL CONDUCTIVITY; LOW THERMAL CONDUCTIVITY; THERMO-ELECTRIC MATERIALS; THERMOELECTRIC APPLICATION;

THERMAL CONDUCTIVITY;

INORGANIC SALT; ZINC DERIVATIVE;

BAYES THEOREM; CHEMISTRY; CRYSTALLIZATION; THEORETICAL MODEL; THERMAL CONDUCTIVITY;

BAYES THEOREM; CRYSTALLIZATION; MODELS, THEORETICAL; SALTS; THERMAL CONDUCTIVITY; ZINC COMPOUNDS;

EID: 84948419960     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.115.205901     Document Type: Article

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