Efficient technique for computational design of thermoelectric materials

Maribel Núñez-Valdez, Zahed Allahyari, Tao Fan, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in multicomponent systems, efficient thermoelectric compounds. The method combines a robust evolutionary algorithm, a Pareto multiobjective optimization, density functional theory and a Boltzmann semi-classical calculation of thermoelectric efficiency. To test the performance and reliability of our overall framework, we use the well-known system Bi2Te3-Sb2Te3.

Original languageEnglish
Pages (from-to)152-157
Number of pages6
JournalComputer Physics Communications
Publication statusPublished - Jan 2018


  • DFT
  • Evolutionary algorithm
  • Pareto optimization
  • Thermoelectric materials


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