Full text loading...
(a) 60-atom layered crystal structure of V2VI3. The quintuple layer is separated by a van der Waals gap. (b) Side view of the quintuple layer structure. (c) and (d) the partial geometrical structures of two nonequivalent VI sites.
The calculated total DOS and PDOS of X-doped Bi2Te3 with X at two nonequivalent sites after structural relaxation. The Fermi level is indicated by the dashed line. To make the impurity states more visible, the intensity of the integral X 2p states was multiplied by a factor 20.
Partial DOS of C 2px, C 2py, and C 2pz states of a single C-doped Bi2Te3 with C at Te1 sites (a) and Te2 sites (b). The insets are the local geometrical structures with C at two nonequivalent sites. The numbers are the distance between C atom and neighbor Bi atoms. The Fermi level is indicated by the dashed line.
The calculated band structures along the cut of 6 QLs Bi2Se3 (a) and Bi2Te3 (b) with and without SOC. Those of N-doped Bi2Se3 and C-doped Bi2Te3 with SOC are shown in (c) and (d). The band structures of the surface and bulk systems are aligned by matching the potential in the “bulk like” region of the surface to the bulk potential and the Fermi level is indicated by the dashed line. The inset in panel (c) shows zoomed-in views of the (111) surface bands around Γ point.
The calculated total magnetic moment (Mtot) and the magnetic moment on each N atom (MN) at different N-Bi bond lengths in N-doped Bi2Se3 with N at Se1 (a), Se2 (b) for thebulk and outmost layer for (111) surface (c).
Article metrics loading...