Figure 5
Projected density of states (PDOS), orbital-projected band structures, and electronic band structures of BaMnBi2 and BaZnBi2 by first-principle calculations. (a) PDOS for Mn-d and Bi-p orbitals of BaMnBi2. (b) PDOS for Zn-d, Bi-p, and Zn-s orbitals of BaZnBi2. The inset figures in the panel a and b are the magnification of PDOS of Bi1-p and Bi2-p states around the Fermi level. (c,d) Band structures around the Fermi level of BaMnBi2 (panel c) and BaZnBi2 (panel d) projected for Bi1-p (red circles) and Bi2-p (green circles) orbitals. Orbital contribution is proportional to the radius of each point. (e) Band structures of BaMnBi2 calculated with the relaxed atomic structure of BaMnBi2 (black solid lines) and with that of BaZnBi2 (red dashed lines). (f) Band structures of BaZnBi2 calculated with the relaxed atomic structure of BaZnBi2 (black solid lines) and with that of BaMnBi2 (red dashed lines).
