9360-0137/03 – Electronic structure modelling of solids (MES)

Gurantor departmentCNT - Nanotechnology CentreCredits4
Subject guarantorIng. Dominik Legut, Ph.D.Subject version guarantorIng. Dominik Legut, Ph.D.
Study levelundergraduate or graduateRequirementChoice-compulsory
Year2Semestersummer
Study languageCzech
Year of introduction2013/2014Year of cancellation
Intended for the facultiesHGF, USP, FEI, FMTIntended for study typesFollow-up Master
Instruction secured by
LoginNameTuitorTeacher giving lectures
LEG0015 Ing. Dominik Legut, Ph.D.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Credit and Examination 2+2

Subject aims expressed by acquired skills and competences

Student is introduced into the field of the state of the art first principles methods to calculate electronic structure of solids, employing number of approximations as well as the to learn about the limits of the methodology. Following theoretical treatment of many physical quantities based on simple models, the practic training to obtain the same quantities from first principles calculations will be utilized.

Teaching methods

Lectures
Individual consultations
Tutorials
Project work

Summary

Student is introduced into the field of the state of the art first principles methods to calculate electronic structure of solids, employing number of approximations as well as the to learn about the limits of the methodology. Following theoretical treatment of many physical quantities based on simple models, the practic training to obtain the same quantities from first principles calculations will be utilized.

Compulsory literature:

Charles Kittels, Introduction to Solid State Physics, Wiley (1985). N. Ashcroft, N. Mermin, Solid State Physics, Cengage Learning (1976). R. M. Martin, Electronic Structure – Basic Theory and Practical Methods, Cambridge University Press (2004).

Recommended literature:

P. M. Chaikin, T. C. Lubensky, Principles of Condensed Matter Physics, Cambridge Press (2000). J. Singleton, Band Theory and Electronic Properties of Solids, Oxford Master Series in Physics (2001). S. Blundell, Magnetism in Condensed Matter, Oxford Master Series in Physics (2001). J. Stohr, H. C. Siegmann, Magnetism: from Fundamentals to Nanoscale Dynamics, Springer (2006). M. Fox, Quantum Optics, Oxford Master Series in Physics (2006).

Way of continuous check of knowledge in the course of semester

Written and oral form.

E-learning

Další požadavky na studenta

Knowledge of unix environment, fortran or matlab-like programming is highly advantegous.

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

THEORY 1. Introduction to electronic structure of solids 2. Symmetry of crystals and its relation to he electronic struture 3. Density functional theory - foundation of first-principles (ab initio) calculations 4. State-of-the-art methodology, approximations and limits of ab initio 5. Exchange and correlations approximaions, localization and orbial polarizatin, Hubbard model 6. Phase stability, enthalphy of formation, determination of the elastic constants, pressure induced transformations, mechanical criteria of stability 7. Phonons (lattice vibrations). Dynamical critera of crystalline stability, thermal expansion, lattice specific heat, thermodynamical quantities 8. Magnetism and electronic structure, Stoner moel, rigid band model, Heiseneberg model for magnetism, exchange and Zeeman splitting 9. Spin-orbit interaction and its effect on electronic structure, magnetism (easy and hard axis), phase stabiliy, magneto-crystalline anisotropy 10. Optical properties of solids, selection rules in dipole approximation, dielectric tensor, Kubo formula, joint density of states and Kramers-Kronig relations, magneto-optical interactions PRACTICAL sessions 11. Determination mechanical properties of transitional cubic metals, limits of elastic shear and volue moduli, Young modulus, Poisson ratio and elastic anisotropy from single elastic constants 12. Lattice vibrations (phonons) calculations for Si, phonon density of stateas and dispersion relation, determination of thermodynamical properties like lattice specific heat, entropy etc. 13. Magnetic ordering, ferro, antiferro-, ferri, etc. Decomposition of total moment into spin and orbital contributions, determination of magneto-crystalline anisotropy (effect of spin-orbit interaction) 14. Calculations of optical and magneto-optical properties, determinatin of dielectric tensor elements based on Kubo formula, absorption and dispersion in UV-VIS an X-ray energy range for 3d metals, calculations of Kerr rotation and ellipticity

Conditions for subject completion

Conditions for completion are defined only for particular subject version and form of study

Occurrence in study plans

Academic yearProgrammeField of studySpec.FormStudy language Tut. centreYearWSType of duty
2018/2019 (N2658) Computational Sciences (2612T078) Computational Sciences P Czech Ostrava 2 Choice-compulsory study plan
2017/2018 (N2658) Computational Sciences (2612T078) Computational Sciences P Czech Ostrava 2 Choice-compulsory study plan
2016/2017 (N2658) Computational Sciences (2612T078) Computational Sciences P Czech Ostrava 2 Choice-compulsory study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner