| Course title | Modeling of Materials and Nanomaterials |
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| Course code | KFC/MOMAT |
| Organizational form of instruction | Exercise |
| Level of course | Bachelor |
| Year of study | 2 |
| Semester | Winter |
| Number of ECTS credits | 3 |
| Language of instruction | Czech, English |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
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| Course content |
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Lecture: 1. Crystal structure and lattice, primitive cell, reciprocal space, Brillouin zone. 2. Bonding in crystals, methods of computational material science, electronic structure methods. 3. Periodic boundary conditions, Bloch theorem, pseudopotential, and their software implementations. 4. Structural geometry and its optimization. 5. Electronic and optical properties, insulators, semiconductors and metals, density of states. 6. Vibrations in crystals, Einstein and Debye models of vibrations, thermodynamics, phonons. 7. Properties of nanomaterials and their modeling. Exercises: 1. Introduction to the sofware (VASP), periodic boundary conditions, model of the periodic cell. 2. Computational accuracy and convergence testing, parameters used in computation, structural optimization. 3. Calculation of electronic band structure, density of states and their interpretation. 4. Calculation of electronic band structure for insulators, semiconductors and metals, and their optical properties. 5. Surface modeling, surface energy, adsorption of molecules on surface. 6. Optical, thermodynamical and magnetic properties of materials.
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| Learning activities and teaching methods |
Lecture
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| Learning outcomes |
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The subject is focused on application of quantum chemistry and solid state physics in the field of nanomaterials.
knowledge of basic methods used in material modeling |
| Prerequisites |
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unspecified
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| Assessment methods and criteria |
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Student performance
Students sre obliged to prepare for seminars, 100% attendance, students must show their ability to operate the given software for molecular modeling. |
| Recommended literature |
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| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester | |
|---|---|---|---|---|
| Faculty: Faculty of Science | Study plan (Version): Nanomaterial Chemistry (2021) | Category: Chemistry courses | 2 | Recommended year of study:2, Recommended semester: Winter |
| Faculty: Faculty of Science | Study plan (Version): Nanomaterial Chemistry (2024) | Category: Chemistry courses | 3 | Recommended year of study:3, Recommended semester: Winter |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | 2 | Recommended year of study:2, Recommended semester: Winter |
| Faculty: Faculty of Science | Study plan (Version): Nanomaterial Chemistry (2021) | Category: Chemistry courses | 2 | Recommended year of study:2, Recommended semester: Winter |