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This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...
The Mn-doping/decoration of S-containing semiconductor quantum dots (QDs) determine their photochemical properties and are important in the field of artificial photosynthesis. The Mn-mediated charge-transfer kinetics and energetics in composites of the typ ...
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...
This Thesis is mainly devoted to the exploration of the structural disorder and magnetic order in two-dimensional crystals by means of first-principles methodologies.Firstly, we present a comparative study of defect formation in the semiconducting 2H and ...
Lithium-excess cation-disordered rock-salt oxides (DRXs) are investigated intensively as cathode materials for future lithium-ion batteries combining cationic and anionic redox reactions. However, the lattice oxygen redox can cause severe oxygen release re ...
We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...
Transparent conductive oxides (TCOs) are semiconductor-like materials that exhibit high electrical conductivity and high optical transparency combined. They are adopted in various applications ranging from gas sensors, to electrochromic windows, to photovo ...
The binary Re1-xMox alloys, known to cover the full range of solid solutions, were successfully synthesized and their crystal structures and physical properties investigated via powder x-ray diffraction, electrical resistivity, magnetic susceptibility, and ...
Magnetic skyrmions are vortexlike topological spin textures often observed in structurally chiral magnets with Dzyaloshinskii-Moriya interaction. Among them, Co-Zn-Mn alloys with a beta-Mn-type chiral structure host skyrmions above room temperature. In thi ...
Ternary alloys Co-Zn-Mn with beta-Mn-type structure exhibit helimagnetic order and skyrmion lattice states in a low-Mn-concentration region. Recent studies on Co10-x/2Zn10-x/2Mnx (CZM) revealed that the magnetic modulation period and the paramagnetic-to-he ...
