Fig. 1: DFT band structures calculated with PBE including SOC. | Nature Communications

Fig. 1: DFT band structures calculated with PBE including SOC.

From: When band convergence is not beneficial for thermoelectrics

Fig. 1

a CaMg2Sb2 and (b) CaZnMgSb2 band structures, with their crystal structure insets. Perfect ordering of Zn and Mg is assumed of the latter. Note that the two bands are essentially converged at Γ for Zn:Mg = 1:1. c The five band structure configurations (including hypothetical CaZnMgSb2 configurations generated by manual adjustment of eigenvalues) subject to investigation via scattering and thermoelectric property computations.

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