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A4: Theory - bulk materials
Material Science and Engineering Division, King Abdullah University of Science and Technology, ThuwalKingdom of Saudi Arabia
Using first-principles calculations and semi-classical Boltzmann transport theory,
the thermoelectric properties of RBiTe3 (R=La and Gd) are studied. The band gap and,
hence, the thermoelectric response are found to be easily tailored by application of strain.
Independent of the temperature, the figure of merit of LaBiTe3 turns out to be maximal at a doping of
about $1.6\times10^{21}$ cm$^{-3}$. At room temperature we obtain values of 0.4 and 0.5
for unstrained and moderately strained LaBiTe$_3$, which increases to 1.1 and 1.3 at
800 K. A Rashba splitting of 0.5 eV\AA\ is observed in the conduction band at the $\Gamma$ point.
Therefore, RBiTe3 merges characteristics that are interesting for thermoelectric as well as
spintronic devices.
