2016 USTC MS-CASTEP Final Take-Home Exercise

(Please email your report to" ustc_castep@163.com" by 12:00 on the 29th of July.)

(surface )

(1) Simulate STM image of GaAs(110) under bias voltage +2.0V and -2.0V.

 

(defect / VCA)

(2) Use VCA to calculate the magnetic property (spontanious magnetization per atom), choose your cell to be conventional cell of fcc structure and perform 11 cases Ni_1.0Cu_0.0 、Ni_0.9Cu_0.1、Ni_0.8Cu_0.2、. . . 、Ni_0.0Cu_1.0.

 

(TS)

(3) Slef-diffusion of atom along [100] direction on Al (001) surface may have two possible mechansims, anmely exchange and hopping. Which one has a lower energy barrier ?

 

(MD)

(4) Both phonon / viberational spectra calclations and molecular dynamics simulation give viberational frequencies, compare that of N₂ using these two methods.

 

(general)

(5) How to convince referees and readers that your calculation is correct ?