Materials Modelling

5 credits

Syllabus, Master's level, 1KB266

A revised version of the syllabus is available.
Code
1KB266
Education cycle
Second cycle
Main field(s) of study and in-depth level
Chemistry A1N, Materials Science A1N, Physics A1N, Technology A1N
Grading system
Pass with distinction, Pass with credit, Pass, Fail
Finalised by
The Faculty Board of Science and Technology, 26 February 2014
Responsible department
Department of Chemistry - Ångström

Entry requirements

Solid State Physics I, 5 credits, or Solid State Chemistry, 5 credits, and Quantum Mechanics and Chemical Bonding I, 5 credits.

Learning outcomes

After completing 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).

No reading list found.

FOLLOW UPPSALA UNIVERSITY ON

facebook
instagram
twitter
youtube
linkedin