TY  - JOUR
AU  - Lemal, Sébastien
AU  - Nguyen, Ngoc
AU  - de Boor, Johannes
AU  - Ghosez, Philippe
AU  - Varignon, Julien
AU  - Verstraete, Matthieu J.
AU  - Hermann, Raphael
AU  - Klobes, Benedikt
TI  - Thermoelectric properties of the unfilled skutterudite FeSb $_{3}$ from first principles and Seebeck local probes
JO  - Physical review / B
VL  - 92
IS  - 20
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2016-02665
SP  - 205204
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000364815800003
DO  - DOI:10.1103/PhysRevB.92.205204
UR  - https://juser.fz-juelich.de/record/809738
ER  -