2022 Final Exam

1. Plot the magnetic moment of Ni-Cu alloy as function of element mixing ratio, compare results between supercell method in 32 atom cell and VCA in 4 atom cell.

2. Come up with a scheme to effectively convince people, that you have reliably predicted lowest energy structures of 13 atom custers Al13, Cu13 and Ni13. Demonstrate it.

3. By performing both phonon and molecular dynamic calculations, predict the vibrational frequency of a paramagnetic oxygen molecule, then compare your results with the experimental one.

4. Calculate as accurate as possible the band gap, birefringence and second order susceptibility of the famous crystal BBO (β-BaB2O4) , then compare your results with exprementally measured values.