Entry requirements

Quantum Mechanics, Atom and Molecular Physics, and Numerical Analysis I.

Aims

The student shall after the course be able to:

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Identify and explain the most important similarities and differences between theoretical methods like HF (Hartree-Fock), DFT (Density Functional Theory), semi-empirical methods and force field methods.

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Describe and identify the possibilities/drawbacks by the different methods at simulation/modelling of various materiel properties (thermodynamic, electrical, optical and mechanical).

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Predict how material properties (e.g., phase stabilisation and electronic conductivity) will vary with choice of transition metal (chemical composition).

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Use earlier obtained knowledges within the subject surface chemistry in predicting the effects of specific surface properties and reactivities on thin film growth, catalysis, sensor mechanisms and electrode electrochemical reaction processes.

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Describe the influence of quantum confinement effects on different material properties (thermodynamic, electrical and optical).

Content

The goal is to give an introduction to various theoretical methods (quantum mechanical, semiempirical, empirical) and their applicability for studies of solid surfaces and bulk materials, as well as for studies of nano-dimensional materials. Different types of bonding in the materials (metal, covalent, ionic) will be especially focused. In addition, the course will concentrate on the design of materials with a desired combination of chemical composition, crystallographic phase, and physical properties (thermodynamic, electrical, optical, magnetic and mechanic).

Instruction

Lectures/seminars, laboratory work, projects.

Assessment

Examination is arranged at the end of the course. The laboratory work, as well as the projects, must also be passed and are assigned 2 points.