期刊
APL MATERIALS
卷 4, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4941711
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资金
- U.S. Department of Energy, Basic Energy Sciences through the S3TEC Energy Frontier Research Center [DE-SC0001299/DE-FG02-09ER46577]
- Institute of High Performance Computing (IHPC) A*STAR
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide thermoelectric materials. This includes a screen based on visualization of electronic energy isosurfaces. We report compounds that show potential as thermoelectric materials along with detailed properties, including SrTiO3, which is a known thermoelectric, and appropriately doped KNbO3 and rutile TiO2. (C) 2016 Author(s).
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