Outline: Compare the quantum conductance of a periodic linear chain of Sodium
atoms with that of a defected chain
\(6\times1\times1\)
supercell of a periodic linear sodium chain (left panel) and unit
cell of a defected linear sodium chain (right panel) plotted with
the XCrySDen program. The former consists of 2 Na atoms per unit
cell (6 unit cells have been drawn for comparison with the defected
system). The latter consists of 13 Na atoms per unit cell.
1-2.Run pwscf and wannier90 for the periodic and defected systems.
3.Compare the quantum conductance of the periodic (bulk) calculation with
the defected (LCR) calculation.
The quantum conductance and the DOS are shown in Figure 2.
DOS (left) and quantum
conductance (right) of periodic (solid black) and defected (solid
red) Sodium linear chain.
