Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes

Sébastien Lemal, Ngoc Nguyen, Johannes De Boor, Philippe Ghosez, Julien Varignon, Benedikt Klobes, Raphaël P. Hermann, Matthieu J. Verstraete

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Using a combination of first-principles calculations and experimental transport measurements, we study the electronic and magnetic structure of the unfilled skutterudite FeSb3. We employ the hybrid functional approach for exchange correlation. The ground state is determined to be antiferromagnetic with an atomic magnetic moment of 1.6μB/Fe. The Néel temperature TN is estimated at 6 K, in agreement with experiments which found a paramagnetic state down to 10 K. The ground state is semiconducting, with a small electronic gap of 33meV, also consistent with previous experiments on films. Charge carrier concentrations are estimated from Hall resistance measurements. The Seebeck coefficient is measured and mapped using a scanning probe at room temperature that yields an average value of 38.6μVK-1, slightly lower than the theoretical result. The theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.

Original languageEnglish
Article number205204
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number20
DOIs
Publication statusPublished - 16 Nov 2015
Externally publishedYes

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