C8400 Quantum chemistry of solids, electronic structure calculations

Faculty of Science
Spring 2010
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
Teacher(s)
prof. RNDr. Mojmír Šob, DrSc. (lecturer)
Guaranteed by
prof. RNDr. Mojmír Šob, DrSc.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: prof. RNDr. Mojmír Šob, DrSc.
Prerequisites
Completion of examinations from Physical Chemistry.
Course Enrolment Limitations
The course is offered to students of any study field.
Course objectives
The lecture deals with the basic concepts of the theory and calculations of electronic structure of solids. First, the basic principles and relations are presented. Subsequently, modern methods of electronic structure calculations are outlined and their applications are shown, including magnetism, structural stability, maechanical properties, phase diagrams and multiscale modelling of atomic configuration of extended defects. The concluding part of the lecture is devoted to nanostructure materials. At the end of the course students will be able to: understand the connections between the electronic structure and technologically important properties of solids; to perform electronis structure calculations for simpler systems; to use the results of such calculations to analyze the connection between structure and properties of solids (structure-property relations).
Syllabus
  • Basic concepts of quantum physics and chemistry: the wave function, probability density, Schrödinger equation, the analysis of simple quantum systems. Fundamentals of ab initio approach to the electronic structure of solids: Schrödinger equation for a solid, Born-Oppenheimer approximation, density functional theory, exchange-correlation energy functional, its local approximations. Principles of methods for electronic structure calculations and their survey (APW, OPW, LCAO, KKR, LMTO, LAPW, pseudopotentials, KKR). Bloch theorem, tight-binding approximation. The role of Green functions in solid-state theory, expression for the local density of states and of the charge density by means of Green functions. Practical illustration of electronic structure calculations for transition metals by the LMTO method the band structure, density of states, total energy, higher-energy structures, polymorfism. Electronic structure calculations for disordered alloys: coherent potential approximation, examples of results for cubic and hexagonal alloys. Electronic structure calculations for surfaces and interfaces: principal layer, surface Green function, examples of results for surfaces and grain boundaries in transition metals. Magnetism in solids: its origin, the description of electronic states, Heisenberg and Stoner model of magnetism. Basic types of magnetic behavior (dia-, para-, fero- and antiferomagnetism). Magnetic properties of metallic multilayers: basic properties and application of metallic multilayers, magnetic anisotropy, interlayer exchange coupling, giant magnetoresistence. The importance of total energy for investigation of stability and mechanical properties of materials, the existence of higher-energy structures and polymorfism, modeling of atomic configuration of extended defects, theoretical strength of materials. Multiscale modeling: from electron and atomistic dimension over the mesoscopic level to the continuum mechanics. Example: brittle fracture and propagation of cracks. Application of ab initio electronic structure calculations in construction of phase diagrams of metallic systems, the CALPHAD approach. Electronic structure and atomic configuration of nanocrystalline materials. Example of the structure of nanocrystalline nickel. The role of ab initio electronic structure calculations in contemporary solid-state physics and chemistry and in materials science.
Literature
  • ATKINS, P. W. Physical chemistry. 6th ed. Oxford: Oxford University Press, 1998, xvi, 1014. ISBN 0198501013. info
  • ATKINS, P. W. Fyzikálna chémia. 6. vyd. Bratislava: Slovenská technická univerzita v Bratislave, 1999, 308 s. ISBN 80-227-1238-8. info
  • Electronic structure and the properties of solids : the physics of the chemical bond : Elektronnaja struktura i svojstva tverdych tel : fizika chimičeskoj svjazi. T. 2. info
  • SPRINGBORG, Michael. Methods of electronic-structure calculations : from molecules to solids. Chichester: John Wiley & Sons, 2000, x, 501. ISBN 0471979767. info
  • SUTTON, Adrian P. Electronic structure of materials. Oxford: The Clarendon Press, 1993, xv, 260. ISBN 0198517548. info
  • HARRISON, Walter A. Electronic structure and the properties of solids :the physics of the chemical bond. 1st pub. New York: Dover Publications, 1989, xv, 586 s. ISBN 0-486-66021-4. info
  • FORESMAN, J B and A FRISCH. Exploring Chemistry with Electronic Structure Methods. Pittsburgh: Gaussian, Inc., 1996. info
  • Electronic structure and the properties of solids : the physics of the chemical bond (Orig.) : Elektronnaja struktura i svojstva tverdych tel : fizika chimičeskoj svjazi. T. 1. info
Teaching methods
Lectures with consultations, solution of specific problems connected with presented topics.
Assessment methods
Oral exam. During the semester, the students are required to study selected parts regarding elecronic structure of solids by themselves. They are not obliged to attend the courses.
Language of instruction
Czech
Further Comments
The course is taught annually.
The course is taught: every week.
The course is also listed under the following terms Spring 2008 - for the purpose of the accreditation, Spring 2011 - only for the accreditation, Spring 2004, Spring 2005, Spring 2006, Spring 2007, Spring 2008, Spring 2009, Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019, Spring 2020, Spring 2021, Spring 2022, Spring 2023, Spring 2024, Spring 2025.
  • Enrolment Statistics (Spring 2010, recent)
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