2021 Summer USTC CASTEP-MS Course Final Exam

1. Compare the commputed values of workfuction of W(001) and Ba(001) surfaces, and that of a mono-layer of Ba atoms over on top of W(001) surface.

2. Build hetrojunction of Ge grown on Si(001), and estimate its valence band offset.

3. On P(001), what is energy barrier of the exchange type self-diffusion along [100] direction ? Check yuour results with experiments. (consult reference on course web site or find your own.)

4. Use both phonon and MD methods to find the vibrational frequency of Cl2.

5. Calculate the first and second excitation energies of formaldehyde, and compare the bond length and bond angle of molecular geometery optimized at first excited state with those of the ground state.