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Electronic structure and thermoelectric transport properties of the golden Th2
S.V. Ovsyannikov, X. Wu, G. Garbarino, M. Nunez-Regueiro, V.V. Shchennikov, J.A. Khmeleva, A.E. Karkin, N. Dubrovinskaia, and L. Dubrovinsky, Phys. Rev. B 88, 184106 (2013).
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A lot of physical properties of Th2S3-type Ti2O3 have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30GP to 35GP, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease with increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.
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