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/content/aip/journal/aplmater/4/5/10.1063/1.4941711
2016-02-12
2016-12-06

Abstract

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 -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 SrTiO, which is a known thermoelectric, and appropriately doped KNbO and rutile TiO.

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