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Ab initio study of electronic structure of 2D materials
 Pekár, Zdenko ; Nezval, David (referee) ; Černý, Miroslav (advisor)
This bachelor’s thesis begins with an overview of basic terminology and principles regarding transition metal dichalcogenides and density functional theory. The theoretical part then brings several examples of atomic configuration of such materials and aproximations for the exchange-correlation functional. The practical part focuses on computational simulation and optimization of cells for various phases of transition metal dichalcogenides and their combinations, and compares their properties to those found in scientific literature and also gathers new, so far untested information about these materials.
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