Final Examination of

First Principles Calculation of Semiconductor and Optoelectronic Materials : Fundamentals

Capture five critical figures for each answered question, the last image should show the conclusive result of that question. No-limit on the text used to describe your answer. After finishing the answer, save and convert to produce a pdf file.

Name your single pdf file as :[Fundamental _Final]_[Your-Name]_[Student-ID].pdf

E-mail your pdf file as an attached file with same name of the that pdf file (without extension name PDF) as title to e-mail address mhl_castep@163.com, CC (carbon Copy) that mail to your official e-mail to keep the time-stamp as an evidence of submission of your exam papers.

(30 points per question)

1. Compare the Fermi spheres of Na and Cu metals.

2. Compare Zn and O atom-selected PDOS plots of ZnO, which element and orbital are more important at top of valence bands?

3. Trough the construction of non-existing fcc and bcc primitive cells of Fe and Ni, demonstrate which of the two factors, lattice type or element difference, is the decisive one for metallic Fe having larger magnetic moment than metallic Ni.

4. One anti-ferro-magnetic phase of MnO has spin states change alternatively along (111) direction of conventional unit cell. Build such cell with properly symmetrized magnetic configuration, show its primitive cell (no need to perform calculation).

5. Report the U needed for band gap of NiO to be non-zero.