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Electronic band structure calculation

  • Calculate electronic energy dispersion of bulk Si and monolayer MoS2, and compare calculated energy band gaps with the experiment values (1.12 eV and 2.15 eV for bulk Si and monolayer MoS2, respectively).
  • Calculate the DOS of bulk Si and monolayer MoS2.
  • Calculate the contribution of the PDOS of the S and Mo atoms to the total DOS of monolayer MoS2.

Phonon dispersion calculation

  • Calculate phonon dispersion of graphene without assume_isolated = '2D' option in scf.in, and check if the negative phonon frequency appears for the ZA mode.
  • Calculate phonon dispersion of monolayer MoS2.
  • Calculate contributions of the phonon DOS of the Mo and S atoms to total phonon DOS of monolayer MoS2.