Geometric stability and electronic structure of infinite and finite phosphorus atomic chains |
(color online) Band structures with SOC of infinite m-L (a), m-AC (b), m-ZZ (c), d-L (d), d-AC (e), and d-ZZ (f) chains. Red solid lines and blue dashed or solid lines distinguish two spin components. Black dashed lines in panel (c) indicate the bandstucture of m-ZZ without SOC. Band structures in pannels (g) and (h) are zoom-in plots of green rectangle in pannels (a) and (c), respectively. Three conduction states (L1/2, L3, L6) of m-L are marked in the left pannel of (g). Spatial structures of wavefunctions for the three marked states are shown in the right pannel of (g) using isosurface of 0.005 e·Bohr −3. One valence and one conduction states (ZZ1, ZZ2) are marked in the left pannel of (h). Spatial structures of wavefunctions for the two marked states are shown in the right pannel of (h) using isosurface of 0.003 e·bohr −3. The coordinates of A and X points are (0.4 0 0) and (0.5 0 0). |