Course detail

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

CEITEC VUT-DS112AAcad. year: 2019/2020

Not applicable.

Supervisor

doc. Mgr. Miroslav Černý, Ph.D.

Department

Central European Institute of Technology BUT (CEITEC VUT)

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

eLearning

eLearning: currently opened course