To do
- Silicon
is an important
material which finds many application as semi-conductor in
electronics. Repeat the calculation
previously proposed for MgO and compare the results with
the MgO ones. Results can be interpreted in the same way.
- Be is a simple metallic solid. The Fermi energy must be computed by
integration: the value of the Gilat shrinking factor, ISP must be set to 2*IS (shrinking factor Pack-Monkhorst net).
Repeat the calculation proposed for MgO and Si and compare results with the
previous ones. Note that Be bulk structure has two lattice parameters to be optimized. In this case, the geometry optimization of the cell may be performed
by fixing the c/a ratio at its experimental value (1.5677) and
by plotting the total energy vs the volume of the cell.