9360-0137/06 – Electronic structure modelling of solids (MES)
| Gurantor department | CNT - Nanotechnology Centre | Credits | 4 |
| Subject guarantor | Ing. Dominik Legut, Ph.D. | Subject version guarantor | Ing. Dominik Legut, Ph.D. |
| Study level | undergraduate or graduate | | |
| | Study language | English |
| Year of introduction | 2019/2020 | Year of cancellation | |
| Intended for the faculties | FEI, FMT, USP, HGF | Intended for study types | Follow-up Master |
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).
Additional study materials
Way of continuous check of knowledge in the course of semester
Written and oral form.
E-learning
Other requirements
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
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
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