General information:
Name:
Electronic structure and bonding in solids: practical approach
Code:
UBPJO-157
Profile of education:
Academic (A)
Lecture language:
English
Semester:
Spring
Responsible teacher:
prof. dr hab. inż. Koleżyński Andrzej (kolezyn@agh.edu.pl)
Academic teachers:
prof. dr hab. inż. Koleżyński Andrzej (kolezyn@agh.edu.pl)
Module summary

Description of learning outcomes for module
MLO code Student after module completion has the knowledge/ knows how to/is able to Connections with FLO Method of learning outcomes verification (form of completion)
Social competence
M_K001 Student is prepared to effectively use chosen methods of computational solid state chemistry as the complementary tool in solving common problems met in materials science Execution of laboratory classes
Skills
M_U001 Student can calculate the electronic structure for 3D periodic systems and surfaces as well as the topological properties of total electron density and use the obtained results in the detailed analysis of structural, electronic and bonding properties of a given system. Execution of laboratory classes
Knowledge
M_W001 Student has basic knowledge of quantum mechanics and the most important approaches to electronic structure calculations in periodic systems. Execution of laboratory classes
M_W002 Student knows modern methods and tools used in the analysis of bonding properties in solids. Examination
FLO matrix in relation to forms of classes
MLO code Student after module completion has the knowledge/ knows how to/is able to Form of classes
Lecture
Audit. classes
Lab. classes
Project classes
Conv. seminar
Seminar classes
Pract. classes
Zaj. terenowe
Zaj. warsztatowe
Others
E-learning
Social competence
M_K001 Student is prepared to effectively use chosen methods of computational solid state chemistry as the complementary tool in solving common problems met in materials science + - - - - - - - - - -
Skills
M_U001 Student can calculate the electronic structure for 3D periodic systems and surfaces as well as the topological properties of total electron density and use the obtained results in the detailed analysis of structural, electronic and bonding properties of a given system. - - + - - - - - - - -
Knowledge
M_W001 Student has basic knowledge of quantum mechanics and the most important approaches to electronic structure calculations in periodic systems. + - - - - - - - - - -
M_W002 Student knows modern methods and tools used in the analysis of bonding properties in solids. + - - - - - - - - - -
Module content
Lectures:
List of lecture topics

1. Introduction, Quantum Mechanics basics – short overview, what is Density Functional Theory?
2. DFT: Hohenberg-Kohn theorem, Kohn-Sham equations, XC potential approximations – LDA, GGA, meta-GGA.
3. Periodic systems: translational symmetry, planewaves, wave vectors, direct and momentum space, Brillouin zones.
4. Bloch’s function, Brillouin zones and energy bands, bandstructure, Nearly Free Electrons approximation, Tight binding approximation.
5. Bandstructure: ionic, covalent and metallic crystals. Density of states (total and projected ones), short description of some experimental methods (XPS, XAS, EXAFS, AES, XES).
6. Bandstructure, DOS vs bonding properties: chemist’s interpretation (band characters, occupation, DOS projected onto particular atoms and orbitals, COOP, COHP).
7. Electronic structure of 1D, 2D periodic systems (layers, slabs, wires).
8. Electron density topology – QTAiM, Bond critical points, ∇2r®, ELF.
9. Electronic structure calculations – standard methods (APW, OPW, KKR, pseudopotentials). Linearization – pros and cons; linearized methods (LMTO, LASW, LAPW, LKKR).
10. Practical calculations 1: DFT calculations for simple solids, nuts and bolts of DFT calculations.
11. Practical calculations 2: DFT calculations for surfaces of solids.
12. Practical calculations 3: DFT calculations of vibrational frequencies
13. Practical calculations 4: equilibrium phase diagrams from ab initio thermodynamics
14. Practical calculations 5: electronic structure and magnetic properties

Laboratory classes:
Practical calculations

Every student is supposed to carry out full calculations for a series of model systems by means of WIEN2k package and to analyze in detail the obtained results.

Student workload (ECTS credits balance)
Student activity form Student workload
Summary student workload 154 h
Module ECTS credits 6 ECTS
Participation in lectures 30 h
Realization of independently performed tasks 30 h
Participation in laboratory classes 30 h
Preparation for classes 34 h
Examination or Final test 30 h
Additional information
Method of calculating the final grade:

The final grade is calculated as an average of all partial grades achieved in class.

Prerequisites and additional requirements:

The course is intended for undergraduate students and majors interested in exploring practical aspects of using theoretical methods of modern physics and chemistry for solving common problems in periodic systems.

Recommended literature and teaching resources:

Suggested readings

1. C. Kittel, Introduction to Solid State Physics, 8th Edition (2004)
2. S. Altmann, Band Theory of Solids: An Introduction from the Point of View of Symmetry, Oxford University Press (1994).
3. S.R. Elliot, The physics and chemistry of solids, Wiley (1998).
4. M. Springborg, Methods of Electronic-Structure Calculations: From Molecules to Solids, Wiley (2000).
5. P. A, Cox, The Electronic Structure and Chemistry of Solids, Oxford University Press (1987).
6. V. V. Nemoshkalenko, V. N. Antonov, Computational methods in solid state physics, CRC Press (1999).
7. D. S. Sholl, J. Steckel, Density Functional Theory: a practical introduction, John Wiley & Sons, Inc. (2009).
8. R. Dronskowski, Computational Chemistry of Solid State Materials, Wiley-VCH (2005).

Scientific publications of module course instructors related to the topic of the module:

1. A. Koleżyński, “FP-LAPW study of anhydrous cadmium and silver oxalates: electronic structure and electron density topology”, Phys. B, 405 3650–3657 (2010).
2. J. Leszczyński, A. Koleżyński, K.T. Wojciechowski, “Electronic and transport properties of polycrystalline Ba8Ga15Ge31 type I clathrate prepared by SPS method”, J. Sol. State Chem., 193 114-121 (2012).
3. W. Szczypka, P. Jeleń, A. Koleżyński, “Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters”, J. Mol. Struct., 1075 599–604 (2014)
4. A. Koleżyński, P. Nieroda, K. T. Wojciechowski, "Li doped Mg2Si p-type thermoelectric material: theoretical and experimental study ", Comp. Mat. Sci., 100 84–88 (2015).
5. A. Mikuła, M. Król, A. Koleżyński, "The influence of the long-range order on the vibrational spectra of structures based on sodalite cage ", Spectrochim. Acta. A, 144 273–280 (2015)

Additional information:

None