[5a-A503-1~5] 9.4 Thermoelectric conversion

[5a-A503-5] Influence of the exchange-correlation functional and potential on thermoelectric transport calculations in d⁰ perovskite oxides

〇Isao Ohkubo^1,2, Takao Mori¹ (1.NIMS, 2.JST-PRESTO)

Keywords:First-principles calculation, Thermoelectric transport calculations, d0 perovskite oxides

Influences of two different types of exchange-correlation functionals/potentials, i.e., the GGA-PBE functional and the mBJ potential, on the thermoelectric transport properties of d⁰ perovskite oxides were investigated. Reduction of band dispersions induced by the mBJ scheme, which allows improved prediction of the band gap values by LDA and GGA, raises the resolution of increments of the density of states (DOS), carrier concentration, and effective mass near the conduction band edge. Comparative analysis of the data obtained from the Boltzmann theory calculations using the electronic structures determined with the GGA-PBE functional and the mBJ potential show differences in the transport coefficients due to the increments in the DOS, carrier concentration, and effective mass induced by the mBJ scheme.