Course detail

Prediction of mechanical and magnetic properties of solids from their electronic structure

CEITEC VUT-DS112AAcad. year: 2020/2021

Not applicable.

Learning outcomes of the course unit

Not applicable.


Not applicable.


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

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Language of instruction


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.


Not applicable.

Classification of course in study plans

  • Programme STIAMN Doctoral

    branch AM , 1. year of study, winter semester, 0 credits, compulsory-optional
    branch ANTMT , 1. year of study, winter semester, 0 credits, compulsory-optional