Fig. 1 | npj Computational Materials

Fig. 1

From: Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Fig. 1

Effective masses and complexity factor at 300 K from BoltzTraP for some relatively simple structures CdTe (ae) and AlAs (fj). a, f Computed electronic band structure, b, g Conductivity mass, m*c, versus Fermi level and Seebeck DOS mass, m*S, as functions of the Fermi level across the valence and conduction bands. c, h Fermi surface complexity factor \({N}_{{\rm{v}}}^{\ast }{K}^{\ast }\) and true valley degeneracy N v. d, i Primary conduction Fermi surface (0.03 eV above the conduction band edge (CBM) in CdTe and 0.1 eV above the band edge for AlAs), and e, j Valence band Fermi surface (0.05 eV below the valence band edge (VBM) for both CdTe and AlAs). The valence band Fermi surfaces are colored differently for the three degenerate bands

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