Figure 5
Calculated bulk band structures of LaBi with (a) LDA functional and (b) mBJLDA functional along the high symmetry k-path (\(W-L-{\rm{\Gamma }}-X-W-K\)) shown in Fig. 1(b). Here, the red dots indicate the contribution of the La 5d orbitals and the blue dots show the contribution of the Bi 6p orbitals. The band inversion as indicated by the switching of the Bi-6p and La-5d orbitals between the valence and the conduction bands in (a) is still preserved and is in fact further consolidated in (b).
