Course detail
Ab initio Calculations in Material Sciences
FSI-9AIV Acad. year: 2024/2025 Winter semester
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
Czech
Supervisor
Entry knowledge
Students are expected to have a deeper knowledge (or at least interest) in physics, mathematics and quantum-mechanical description of solids. Coding skills (Linux, Python) are advantageous.
Rules for evaluation and completion of the course
In the last third of the course, each student will work on a specific topic. When solving these individual projects, students will summarize in a written form the current state of the art, the used methodology, obtained results as well as their post-processing and analysis. This written thesis will be presented at the examination.
Lectures supported by typical tasks solutions.
Aims
The aim of the course is to provide students with a theoretical basis of advanced electronic-structure methods which are nowadays employed when computing magnetic and spectroscopic properties of solid-state materials. As a practical complement to the theoretical part, the student will also master the use of suitable software tools. The obtained knowledge will be practiced when working on individual projects.
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.
The study programmes with the given course
Programme D-MAT-P: Materials Sciences, Doctoral, recommended course
Programme D-MAT-K: Materials Sciences, Doctoral, recommended course
Programme D-FIN-P: Physical Engineering and Nanotechnology, Doctoral, recommended course
Programme D-FIN-K: Physical Engineering and Nanotechnology, Doctoral, recommended course
Type of course unit
Lecture
20 hours, optionally
Syllabus
1. Introduction into electronic-structure calculations of solids, search for the ground state.
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.