Learning outcomes

On completion of the course, the student should be able to:

• identify and explain the most important similarities and differences between theoretical calculation methods such as HF (Hartree-Fock), DFT (Density Functional Theory) and semiempirical approaches.
• discuss and judge the applicability of the different theoretical calculation methods to solve specific problems within materials science.
• Interpret population analysis and from this be able to control and predict properties of materials.
• describe different forms of cooperative magnetism.

Content

Amorphous and crystalline materials, orbitals and electronic, different theoretical calculation methods. Brillouin zones and DOS curves.Population analysis (PDOS, COOP). Fermi-Dirac distribution and the relation to DOS and population. Band dispersion and crystal anisotrophy. Paramagnetism and spin ordering. Effects of spin polarisation and tuning of electron concentration (rigid band formalism).

Instruction

Lectures, seminars, and laboratory work.

Assessment

Written examination at the end of the course (3 HE credits), seminar participation and passed laboratory course (2 HE credits).

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.