o:3039 Elektronska svojstva perovskitnih nanokristala Electronic properties of perovskite nanocrystals: doctoral dissertation : doctoral dissertation sr Halide perovskite materials have been investigated in detailexperimentally over the years due to their exceptional optoelectronicproperties. However, many questions remained open which call forappropriate theoretical research. Theoretical investigations weremainly focused on crystalline perovskite materials and were based onthe application of ab initio methods for calculation of electronicstructure of materials. These methods cannot be applied in practice tonanocrystals which contain a large number of atoms and hence thecalculation cannot be performed in reasonable timeframe. Themethods that enable investigation of electronic states in perovskitenanocrystals are developed in this thesis.The first subject of this work is the development of method that usesthe result of ab initio calculation of crystalline material in bulk phaseto construct the symmetry-adapted Hamiltonian. The parameters fromsuch Hamiltonian can be used to construct a Hamiltonian in theenvelope function representation, which can be applied tonanocrystals. Second, the electronic structure of halide perovskitematerials is investigated in detail, taking into account all relevanteffects. This includes the electron exchange and correlation effects, aswell as temperature effects that stem from electron-phononinteraction. The exchange and correlation is included using hybridPBE0 functional modified to meet the Koopmans' condition withinDFT framework. The temperature effects are obtained using modifiedAllen-Heine-Cardona method: transition matrix elements due tophononic perturbation are obtained using density functionalperturbation theory, phonon frequencies are obtained from selfconsistentphonon method that takes anhаrmonic effects into account,while broadening and renormalization of the bands is treatedsimultaneously using self-consistent procedure based on Migdalapproximation. Finally, the temperature dependent electronic states inperovskite nanocrystals are computed for quantum wells, wires anddots of various sizes. Biografija i bibliografija autora: str. [215].Bibliografija: str. 203-214. Datum odbrane: 30.09.2025. Electronic properties of nanostructures 91552100 178356489 91552101 8793 2025-11-20T14:40:16.053Z 45 no 46 Milan, 1992- Jocić 130157321 2025 63 mentor Ljubiša, 1966- Nešić 6968935 2025 63 mentor Nenad, 1981- Milojević 27525735 2025 63 član komisije Ivan, 1960- Mančev 29520743 2025 63 mentor Nenad, 1980- Vukmirović 14742887 2025 214 стр. 4675731 http://phaidrani.ni.ac.rs/o:3039 no yes 12 2025-11-20T14:40:16.320Z 70 elektronska svojstva, elektronska struktura, halidniperovskiti, nanokristali, ab initio, teorija funkcionalagustine (DFT), k·p metod, elektron-fonon interakcija,simetrijska adaptacija, grupe simetrija, kvantna jama, kvantnažica, kvantna tačka. electronic properties, electronic structure, halide perovskites,nanocrystals, ab initio, density functional theory (DFT), k·p method,electron-phonon interaction, symmetry adaptation, symmetry groups,quantum well, quantum wire, quantum dot. 621.38:621.383.51(043.3) P 260; P 265 1738 18A07 18A0702 2025