Course detail
Ab initio Calculations in Material Sciences
FSI-9AIVAcad. year: 2024/2025
In recent decades, electronic-structure calculations of solid-state materials have become a standard tool in materials science and engineering. The ab initio methods provide a unique insight into materials behaviour at the atomic scale. This length-scale is still rather challenging for a majority of experimental characterization techniques (even those with the highest resolution). The reliability of first-principles methods as well as their applicability of to a wide range of materials made them an excellent theoretical complement to numerous experimental research tools. A prominent example is phenomena related to magnetic and spectroscopic properties of materials. The electronic structure and related characteristics determine a response of materials to not only external fields but also many other characterization probes (light, X-ray, gamma, electrons, …). As a practical complement to theoretical aspects, the course will also provide a hands-on experience with performing the quantum-mechanical calculations using suitable software tools. The students will synergically combine both theoretical and practical knowledge when working on individual projects related to specific materials-science problem.
Language of instruction
Mode of study
Guarantor
Entry knowledge
Rules for evaluation and completion of the course
Lectures supported by typical tasks solutions.
Aims
The students will gain a thorough insight into advanced electronic-structure (so-called ab initio) methods, which are used to compute magnetic and spectroscopic properties of materials. As a practical complement to the theoretical part of the course, students will obtain hands-on experience with electronic structure calculations employing suitable software tools.
Study aids
Prerequisites and corequisites
Basic literature
Ch. KITTEL: Introduction to Solid State Physics (8th ed.). J. Wiley, 2005 (EN)
R. Ch. MARTIN: Electronic Structure. Cambridge University Press, 2012 (EN)
Recommended reading
Classification of course in study plans
- Programme D-FIN-P Doctoral 1 year of study, winter semester, recommended course
- Programme D-MAT-P Doctoral 1 year of study, winter semester, recommended course
- Programme D-FIN-K Doctoral 1 year of study, winter semester, recommended course
- Programme D-MAT-K Doctoral 1 year of study, winter semester, recommended course
Type of course unit
Lecture
Teacher / Lecturer
Syllabus
2. Multicomponent and disordered systems, practical aspects of cloud calculations.
3. Elastic properties (2nd and higher orders), mechanical stability, homogenization techniques.
4. Raman spectroscopy (phonon calculations, Density-functional Perturbation Theory).
5. Magnetism of solids (ferro-/ferri-/para-magnetic states, …) and transition between them.
6. Heisenberg model, magnons, finite-temperature magnetism.
7. Hyperfine interactions and first-principles calculations of their parameters.
8. Defects (point, extended) and their impact on materials properties, diffusion.
9. Optical properties of materials (methods beyond the density functional theory).
10. Discussions of individual student’s projects.
11. Magneto-optical properties.
12. Electron microscopy.
13. Transport phenomena.