Teaching

MASTER THESIS (supervisor)

• Lukáš Kývala, VŠB-TUO: Thermal conductivity of actinide compounds (2020) - Full Thesis, Only abstract
  Thorium is beginning to attract attention because of its potential use as a nuclear fuel. It is not easy to carry out experiments because of its radioactive nature, and therefore theoretical works are highly appreciated. Thorium contains only a small number of the 5f states. It is generally accepted that these states are itinerant, that they form a chemical bond, and their nature does not need to be corrected with the Hubbard model. On the other hand, there is a well-known problem with the description of the 6p_1/2 states when the spin-orbit coupling is added as the perturbation to a scalar-relativistic calculation. Electronic, elastic, and phonon properties are analyzed in terms of the importance of the spin-orbit coupling acting on the 6p, 6d, and 5f states. The same properties are analyzed for thorium monocarbide, and a difference caused by adding a carbon atom into the structure is discussed. Detailed analysis of the thermal conductivity (both phonon and electronic contributions) is also included. The extra attention is paid to the thermal conductivity of ThC explaining why the optical phonon modes account only for approximately 6 % of the phonon thermal conductivity. The existence of grain boundary and point defects on the phonon thermal conductivity is also discussed.

MASTER THESIS (co-supervisor)

• Monika Všianská, FCH VUT: Electronic structure of alloys of indium and tin (2006)

BACHELOR THESIS (supervisor)

• Jakub Oprštený, VŠB-TUO: Phase stability of actinide carbides (2020)
• Lukas Kývala, VŠB-TUO:  Lattice dynamics of the actinide carbides from first principles (2018) - Full Thesis, Only abstract
  Actinides are the first elements of a periodic table that contain 5f electrons. 5f electrons are unique due to their ability to be partially localized and delocalized. The ratio of localization and delocalization of 5f-states significantly affects the resulting material properties and therefore its exact determination is necessary. Also, spin-orbital interactions can play a significant role for high atomic number elements due to the increase of relativistic phenomena. Based on the well-determined localization of 5f-states through Hubbard U correction and the inclusion of spin-orbital interaction, the electron, mechanical, phonon and thermodynamic properties of thorium metal and thorium monocarbide are reproduced in this work. At the same time, the electron, mechanical, phonon and thermodynamic properties of the protactinium monocarbide are predicted because only a lattice constant being known experimentally. Research on both monocarbides is necessary because of their potential to become future nuclear fuels. The influence of the spin-orbital interaction and localization of 5f-states is discussed not only on the basis of comparison with experiments but also on comparison with other theoretical works.
• Barbora Kačerovská, VŠB-TUO: Electronic structure, thermal expansion and thermodynamics of U-Pu-Th carbides (2015)
• Lukáš Sojka, VŠB-TUO: Electronic structure, phase stability and optical properties of Ce-doped TiO2 phases (2015)

BACHELOR THESIS (co-supervisor)

• Pavlína Hemzalová, FCH VUT: Ab initio study of electron and crystal structures of tellurium (2006)