Course detail
Prediction of mechanical and magnetic properties of solids from their electronic structure
CEITEC VUT-DS112AAcad. year: 2019/2020
Not applicable.
Supervisor
Learning outcomes of the course unit
Not applicable.
Prerequisites
Not applicable.
Co-requisites
Not applicable.
Recommended optional programme components
Not applicable.
Recommended or required reading
S. Elliot: The Physiscs and Chemistry of Solids, Wiley, Chichester, 2000, ISBN: 978-0-471-98195-4
R.M. Martin: Electronic structure, Cambridge University Press, 2004, ISBN: 978-0521782852
Ch. Kittel: Úvod do fyziky pevných látek, Praha, Academia, 1985
Planned learning activities and teaching methods
Not applicable.
Assesment methods and criteria linked to learning outcomes
Not applicable.
Language of instruction
English
Work placements
Not applicable.
Course curriculum
1. Origin and properties of chemical bonds, modelling of crystal lattices.
2. Electrons in solids: free electron Fermi gas, periodic potential, band structure, electron density.
3. One-electron approximations, DFT – density functional theory, exchange-correlation functional.
4. Atomic sphere approximation, pseudopotentials for valence electrons, basis sets.
5. Dynamics of the crystal lattices, direct method (“frozen phonons”), linear response method.
6. Magnetism: Stoner model for itinerant magnetism, collinear ferromagnetism and antiferromagnetism.
7. Numerical implementations of DFT: program codes LMTO-ASA, VASP, Abinit, Wien2k, etc.
8. Practical applications of ab initio approaches – technical limitations, convergence criteria and tests, choice of computational parameters.
9. Characteristics of the crystal ground state, optimization of crystal structure, Hellman-Feynman theorem.
10. Stability of crystal lattice, Born formulation of stability conditions, definition of elastic constants and modified criteria for a general stress state, soft phonons.
Aims
Not applicable.
Classification of course in study plans
- Programme STIPMNK Doctoral
branch PM , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PM , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIAMN Doctoral
branch AM , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIAMNC Doctoral
branch AM , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PNTMT , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PNTMT , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIAMNC Doctoral
branch ANTMT , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIAMN Doctoral
branch ANTMT , 1. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMNK Doctoral
branch PM , 2. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PM , 2. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PNTMT , 2. year of study, winter semester, 0 credits, compulsory-optional
- Programme STIPMN Doctoral
branch PNTMT , 2. year of study, winter semester, 0 credits, compulsory-optional