Broad search of better thermoelectric oxides via first-principles computations

Qing Hao, Hongbo Zhao, Na Lu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations


The advancement of computational tools for material property predictions enables broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths (MFFs) of electrons and phonons in a high-throughput frame for thermoelectric property predictions, which largely hinders the computation-driven search for novel materials. In this work, this need is eliminated under the small-grain-size limit, in which these MFPs are restricted by the grain sizes within a bulk material. A new criterion for ZT evaluation is proposed for general nanograined bulk materials and is demonstrated with representative oxides.

Original languageEnglish (US)
Title of host publicationMechanics of Energy Storage and Conversion - Batteries, Thermoelectrics and Fuel Cell
EditorsJiangyu Li, Haleh Ardebili, Kaiyang Zeng, John Huber
PublisherMaterials Research Society
Number of pages6
ISBN (Electronic)9781510826298
StatePublished - 2015
Event2015 MRS Spring Meeting - San Francisco, United States
Duration: Apr 6 2015Apr 10 2015

Publication series

NameMaterials Research Society Symposium Proceedings


Other2015 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Broad search of better thermoelectric oxides via first-principles computations'. Together they form a unique fingerprint.

Cite this