Electronic properties of 2D and 1D systems

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Prev:LabQSM#Module 3: Low dimensional structures (6h)

Input set up for a low dimensional system:

Now we want to deal with systems of reduced dimensionality, e.g. periodic in one or two dimension but isolated in the other directions. This is accomplished by:

• Isolating the system in the non-periodic dimension as seen in Electronic properties of isolated molecules, so inserting an amount of vacuum in the supercell.
• Sampling the Brillouin zone that now has reduced dimension:

In Quantum ESPRESSO one needs to set the following:

  K_POINTS automatic
  nk nk 1   0 0 0         # for Gamma sampling using complex wavefunctions
                        # deprecated, unless for testing or debugging

this will generate a 2D sampling