In this dissertation we reported our experimental investigation of the magnetic properties of nine low-dimensional vanadium compounds. Two of these materials are completely new (Pb2V5O12 and Pb2VO(PO4)2) and were found during our search for new low-dimensional vanadium oxides. Among the other seven vanadium compounds studied, three were physically investigated for the first time (Sr2VO(PO4)2, BaZnVO(PO4)2 and SrZnVO(PO4)2). Two had hitherto only preliminary, and wrongly interpreted, susceptibility measurements reported in the literature (Sr2V3O9 and Ba2V3O9) while the remaining two (Li2VOSiO4 and Li2VOGeO4) were previously investigated in some detail but the interpretation of the data was controversial. We investigated the magnetic properties of these materials by means of magnetic susceptibility and specific heat (Cp(T)) measurements (as well as single crystal ESR measurements in the case of Sr2V3O9). We synthesized the samples necessary for our physical studies. That required a search of the optimal synthesis conditions for obtaining pure, high quality, polycrystalline samples. Single crystals of Sr2V3O9 and Pb2VO(PO4)2 were also successfully grown. Pb2VO(PO4)2, BaZnVO(PO4)2, SrZnVO(PO4)2, Li2VOSiO4 and Li2VOGeO4 were found to be experimental examples of frustrated square-lattice systems which are described by the J1-J2 model. We found that Li2VOSiO4 and Li2VOGeO4 posses a weakly frustrated antiferromagnetic square lattice while Pb2VO(PO4)2, BaZnVO(PO4)2 and SrZnVO(PO4)2 form a more strongly frustrated ferromagnetic square lattice. Pb2V5O12 is structurally and compositionally related to the two dimensional A2+V4+nO2n+1 vanadates. Its structure consists of layers formed by edge- and corner-shared square VO5 pyramids. The basic structural units are plaquettes consisting of six corner-shared pyramids pointing in the same direction, which form a spin lattice of novel geometry. / In dieser Dissertation berichteten wir über unsere experimentelle Untersuchung der magnetischen Eigenschaften von neun Niedrigdimensionalen vanadiumverbindungen. Zwei dieser Materialien sind vollständig neu (Pb2VO12 und Pb2VO(PO4)2) und wurden während unserer Suche nach neuen Niedrigdimensionalen Vanadiumoxiden gefunden. Unter den anderen sieben studierten Vanadiumverbindungen, wurden drei physikalisch zum ersten Mal nachgeforscht (Sr2VO(PO4)2, BaZnVO(PO4)2 und SrZnVO(PO4)2). Zwei hatten bisher nur einleitendes, und falsch gedeutet, magnetische Susceptibilitaet Messungen, die in der Literatur berichtet wurden (Sr2V3O9 und Ba2V3O9) während die restlichen zwei (Li2VOSiO4 und Li2VOGeO4) vorher in irgendeinem Detail aber in der Deutung der Daten waren umstritten nachgeforscht wurden. Wir forschten die magnetischen Eigenschaften dieser Materialien mittels der magnetischen Susceptibilitaet und der spezifischen Waerme (Cp(T)) nach (sowie ESR-Messungen des einzelnen Kristalles im Fall von Sr2V3O9). Wir synthetisierten die Proben, die für unsere körperlichen Studien notwendig sind. Das erforderte eine Suche der optimalen Synthesezustände für das Erreichen der reinen, hohen Qualität, polykristalline Proben. Einzelne Kristalle von Sr2V3O9 und von Pb2VO(PO4)2 wurden auch erfolgreich gewachsen. Pb2VO(PO4)2, BaZnVO(PO4)2, SrZnVO(PO4)2, Li2VOSiO4 und Li2VOGeO4 werden gefunden, um experimentelle Beispiele der frustrierten Quadrat-Gittersysteme zu sein, die durch das J1-j2 model. Wir fanden daß posses Li2VOSiO4 und Li2VOGeO4 ein schwach frustriertes antiferromagnetische quadratisches Gitter, während Pb2VO(PO4)2, BaZnVO(PO4)2 und SrZnVO(PO4)2 ein stärker frustriertes ferromagnetisches quadratisches Gitter bilden. Pb2V5O12 strukturell und zusammenhängt kreativ mit den zweidimensionalen vanadates A2+V4+nO2n+1 beschrieben werden. Seine Struktur besteht aus den Schichten, die durch Rand und Ecke-geteilte quadratische Pyramiden VO5 gebildet werden. Die grundlegenden strukturellen Maßeinheiten sind die plaquettes, die aus sechs Ecke-geteilten Pyramiden bestehen, die in die gleiche Richtung zeigen, die ein Drehbeschleunigunggitter von Romangeometrie bilden.

The idea of miniaturizing devices down to the nanoscale where quantum ffeffects become relevant demands a detailed understanding of the interplay between classical and quantum properties. Therefore, characterization of newly produced nanoscale materials is a very important part of the research in this fifield. Studying structural and magnetic properties of nano- and molecular magnets and the interplay between these properties reveals new interesting effects and suggests ways to control and optimize the respective material. The main task of this thesis is investigating the magnetic properties of molecular magnetic clusters and magnetic nanoparticles recently synthesized by several collaborating groups. This thesis contains two main parts focusing on each of these two topics. In the first part the fundamental studies on novel metal-organic molecular complexes is presented. Several newly synthesized magnetic complexes were investigated by means of different experimental techniques, in particular, by electron spin resonance spectroscopy. Chapter 1 in this part provides the theoretical background which is necessary for the interpretation of the effects observed in single molecular magnetic clusters. Chapter 2 introduces the experimental techniques applied in the studies. Chapter 3 contains the experimental results and their discussion. Firstly, the magnetic properties of two Ni-based complexes are presented. The complexes possess different ligand structures and arrangements of the Ni-ions in the metal cores. This difffference dramatically affffects the magnetic properties of the molecules such as the ground state and the magnetic anisotropy. Secondly, a detailed study of the Mn2Ni3 single molecular magnet is described. The complex has a bistable magnetic ground state with a high spin value of S = 7 and shows slow relaxation and quantum tunnelling of the magnetization. The third section concentrates on a Mn(III)-based single chain magnet showing ferromagnetic ordering of the Mn-spins and a strong magnetic anisotropy which leads to a hysteretic behavior of the magnetization. The last section describes a detailed study of the static and dynamic magnetic properties of three Mn-dimer molecular complexes by means of static magnetization, continuous wave and pulse electron spin resonance measurements. The results indicate a systematic dependence of the magnetic properties on the nearest ligands surrounding of the Mn ions. The second part of the thesis addresses magnetic properties of nano-scaled magnets such as carbon nanotubes fifilled with magnetic materials and carbon-coated magnetic nanoparticles. These studies are eventually aiming at the possible application of these particles as agents for magnetic hyperthermia. In this respect, their behavior in static and alternating magnetic fifields is investigated and discussed. Moreover, two possible hyperthermia applications of the studied magnetic nanoparticles are presented, which are the combination of a hyperthermia agents with an anticancer drug and the possibility to spatially localize the hyperthermia effffect by applying specially designed static magnetic fifields.

In this dissertation we reported our experimental investigation of the magnetic properties of nine low-dimensional vanadium compounds. Two of these materials are completely new (Pb2V5O12 and Pb2VO(PO4)2) and were found during our search for new low-dimensional vanadium oxides. Among the other seven vanadium compounds studied, three were physically investigated for the first time (Sr2VO(PO4)2, BaZnVO(PO4)2 and SrZnVO(PO4)2). Two had hitherto only preliminary, and wrongly interpreted, susceptibility measurements reported in the literature (Sr2V3O9 and Ba2V3O9) while the remaining two (Li2VOSiO4 and Li2VOGeO4) were previously investigated in some detail but the interpretation of the data was controversial. We investigated the magnetic properties of these materials by means of magnetic susceptibility and specific heat (Cp(T)) measurements (as well as single crystal ESR measurements in the case of Sr2V3O9). We synthesized the samples necessary for our physical studies. That required a search of the optimal synthesis conditions for obtaining pure, high quality, polycrystalline samples. Single crystals of Sr2V3O9 and Pb2VO(PO4)2 were also successfully grown. Pb2VO(PO4)2, BaZnVO(PO4)2, SrZnVO(PO4)2, Li2VOSiO4 and Li2VOGeO4 were found to be experimental examples of frustrated square-lattice systems which are described by the J1-J2 model. We found that Li2VOSiO4 and Li2VOGeO4 posses a weakly frustrated antiferromagnetic square lattice while Pb2VO(PO4)2, BaZnVO(PO4)2 and SrZnVO(PO4)2 form a more strongly frustrated ferromagnetic square lattice. Pb2V5O12 is structurally and compositionally related to the two dimensional A2+V4+nO2n+1 vanadates. Its structure consists of layers formed by edge- and corner-shared square VO5 pyramids. The basic structural units are plaquettes consisting of six corner-shared pyramids pointing in the same direction, which form a spin lattice of novel geometry. / In dieser Dissertation berichteten wir über unsere experimentelle Untersuchung der magnetischen Eigenschaften von neun Niedrigdimensionalen vanadiumverbindungen. Zwei dieser Materialien sind vollständig neu (Pb2VO12 und Pb2VO(PO4)2) und wurden während unserer Suche nach neuen Niedrigdimensionalen Vanadiumoxiden gefunden. Unter den anderen sieben studierten Vanadiumverbindungen, wurden drei physikalisch zum ersten Mal nachgeforscht (Sr2VO(PO4)2, BaZnVO(PO4)2 und SrZnVO(PO4)2). Zwei hatten bisher nur einleitendes, und falsch gedeutet, magnetische Susceptibilitaet Messungen, die in der Literatur berichtet wurden (Sr2V3O9 und Ba2V3O9) während die restlichen zwei (Li2VOSiO4 und Li2VOGeO4) vorher in irgendeinem Detail aber in der Deutung der Daten waren umstritten nachgeforscht wurden. Wir forschten die magnetischen Eigenschaften dieser Materialien mittels der magnetischen Susceptibilitaet und der spezifischen Waerme (Cp(T)) nach (sowie ESR-Messungen des einzelnen Kristalles im Fall von Sr2V3O9). Wir synthetisierten die Proben, die für unsere körperlichen Studien notwendig sind. Das erforderte eine Suche der optimalen Synthesezustände für das Erreichen der reinen, hohen Qualität, polykristalline Proben. Einzelne Kristalle von Sr2V3O9 und von Pb2VO(PO4)2 wurden auch erfolgreich gewachsen. Pb2VO(PO4)2, BaZnVO(PO4)2, SrZnVO(PO4)2, Li2VOSiO4 und Li2VOGeO4 werden gefunden, um experimentelle Beispiele der frustrierten Quadrat-Gittersysteme zu sein, die durch das J1-j2 model. Wir fanden daß posses Li2VOSiO4 und Li2VOGeO4 ein schwach frustriertes antiferromagnetische quadratisches Gitter, während Pb2VO(PO4)2, BaZnVO(PO4)2 und SrZnVO(PO4)2 ein stärker frustriertes ferromagnetisches quadratisches Gitter bilden. Pb2V5O12 strukturell und zusammenhängt kreativ mit den zweidimensionalen vanadates A2+V4+nO2n+1 beschrieben werden. Seine Struktur besteht aus den Schichten, die durch Rand und Ecke-geteilte quadratische Pyramiden VO5 gebildet werden. Die grundlegenden strukturellen Maßeinheiten sind die plaquettes, die aus sechs Ecke-geteilten Pyramiden bestehen, die in die gleiche Richtung zeigen, die ein Drehbeschleunigunggitter von Romangeometrie bilden.

The idea of miniaturizing devices down to the nanoscale where quantum ffeffects become relevant demands a detailed understanding of the interplay between classical and quantum properties. Therefore, characterization of newly produced nanoscale materials is a very important part of the research in this fifield. Studying structural and magnetic properties of nano- and molecular magnets and the interplay between these properties reveals new interesting effects and suggests ways to control and optimize the respective material. The main task of this thesis is investigating the magnetic properties of molecular magnetic clusters and magnetic nanoparticles recently synthesized by several collaborating groups. This thesis contains two main parts focusing on each of these two topics. In the first part the fundamental studies on novel metal-organic molecular complexes is presented. Several newly synthesized magnetic complexes were investigated by means of different experimental techniques, in particular, by electron spin resonance spectroscopy. Chapter 1 in this part provides the theoretical background which is necessary for the interpretation of the effects observed in single molecular magnetic clusters. Chapter 2 introduces the experimental techniques applied in the studies. Chapter 3 contains the experimental results and their discussion. Firstly, the magnetic properties of two Ni-based complexes are presented. The complexes possess different ligand structures and arrangements of the Ni-ions in the metal cores. This difffference dramatically affffects the magnetic properties of the molecules such as the ground state and the magnetic anisotropy. Secondly, a detailed study of the Mn2Ni3 single molecular magnet is described. The complex has a bistable magnetic ground state with a high spin value of S = 7 and shows slow relaxation and quantum tunnelling of the magnetization. The third section concentrates on a Mn(III)-based single chain magnet showing ferromagnetic ordering of the Mn-spins and a strong magnetic anisotropy which leads to a hysteretic behavior of the magnetization. The last section describes a detailed study of the static and dynamic magnetic properties of three Mn-dimer molecular complexes by means of static magnetization, continuous wave and pulse electron spin resonance measurements. The results indicate a systematic dependence of the magnetic properties on the nearest ligands surrounding of the Mn ions. The second part of the thesis addresses magnetic properties of nano-scaled magnets such as carbon nanotubes fifilled with magnetic materials and carbon-coated magnetic nanoparticles. These studies are eventually aiming at the possible application of these particles as agents for magnetic hyperthermia. In this respect, their behavior in static and alternating magnetic fifields is investigated and discussed. Moreover, two possible hyperthermia applications of the studied magnetic nanoparticles are presented, which are the combination of a hyperthermia agents with an anticancer drug and the possibility to spatially localize the hyperthermia effffect by applying specially designed static magnetic fifields.

Motivation: Radiotherapy is an important modality in cancer treatment commonly using photon beams from compact electron linear accelerators. However, due to the inverse depth dose profile (Bragg peak) with maximum dose deposition at the end of their path, proton beams allow a dose escalation within the target volume and reduction in surrounding normal tissue. Up to 20% of all radiotherapy patients could benefit from proton therapy (PT). Conventional accelerators are utilized to obtain proton beams with therapeutic energies of 70 – 250 MeV. These beams are then transported to the patient via magnetic transferlines and a rotatable beamline, called gantry, which are large and bulky. PT requires huge capex, limiting it to only a few big centres worldwide treating much less than 1% of radiotherapy patients. The new particle acceleration by ultra-intense laser pulses occurs on micrometer scales, potentially enabling more compact PT facilities and increasing their widespread. These laser-accelerated proton (LAP) bunches have been observed recently with energies of up to 90 MeV and scaling models predict LAP with therapeutic energies with the next generation petawatt laser systems. Challenges: Intense pulses with maximum 10 Hz repetition rate, broad energy spectrum, large divergence and short duration characterize LAP beams. In contrast, conventional accelerators generate mono-energetic, narrow, quasi-continuous beams. A new multifunctional gantry is needed for LAP beams with a capture and collimation system to control initial divergence, an energy selection system (ESS) to filter variable energy widths and a large acceptance beam shaping and scanning system. An advanced magnetic technology is also required for a compact and light gantry design. Furthermore, new dose deposition models and treatment planning systems (TPS) are needed for high quality, efficient dose delivery. Materials and Methods: In conventional dose modelling, mono-energetic beams with decreasing energies are superimposed to deliver uniform spread-out Bragg peak (SOBP). The low repetition rate of LAP pulses puts a critical constraint on treatment time and it is highly inefficient to utilize conventional dose models. It is imperative to utilize unique LAP beam properties to reduce total treatment times. A new 1D Broad Energy Assorted depth dose Deposition (BEAD) model was developed. It could deliver similar SOBP by superimposing several LAP pulses with variable broad energy widths. The BEAD model sets the primary criteria for the gantry, i.e. to filter and transport pulses with up to 20 times larger energy widths than conventional beams for efficient dose delivery. Air-core pulsed magnets can reach up to 6 times higher peak magnetic fields than conventional iron-core magnets and the pulsed nature of laser-driven sources allowed their use to reduce the size and weight of the gantry. An isocentric gantry was designed with integrated laser-target assembly, beam capture and collimation, variable ESS and large acceptance achromatic beam transport. An advanced clinical gantry was designed later with a novel active beam shaping and scanning system, called ELPIS. The filtered beam outputs via the advanced gantry simulations were implemented in an advanced 3D TPS, called LAPCERR. A LAP beam gantry and TPS were brought together for the first time, and clinical feasibility was studied for the advanced gantry via tumour conformal dose calculations on real patient data. Furthermore, for realization of pulsed gantry systems, a first pulsed beamline section consisting of prototypes of a capturing solenoid and a sector magnet was designed and tested at tandem accelerator with 10MeV pulsed proton beams. A first air-core pulsed quadrupole was also designed. Results: An advanced gantry with the new ELPIS system was designed and simulated. Simulated results show that achromatic beams with actively selectable beam sizes in the range of 1 – 20 cm diameter with selectable energy widths ranging from 19 – 3% can be delivered via the advanced gantry. ELPIS can also scan these large beams to a 20 × 10 cm2 irradiation field. This gantry is about 2.5 m in height and about 3.5 m in length, which is about 4 times smaller in volume than the conventional PT gantries. The clinical feasibility study on a head and neck tumour patient shows that these filtered beams can deliver state-of-the-art 3D intensity modulated treatment plans. Experimental characterization of a prototype pulsed beamline section was performed successfully and the synchronization of proton pulse with peak magnetic field in the individual magnets was established. This showed the practical applicability and feasibility of pulsed beamlines. The newly designed pulsed quadrupole with three times higher field gradients than iron-core quadrupoles is already manufactured and will be tested in near future. Conclusion: The main hurdle towards laser-driven PT is a laser accelerator providing beams of therapeutic quality, i.e. energy, intensity, stability, reliability. Nevertheless, the presented advanced clinical gantry design presents a complete beam transport solution for future laser-driven sources and shows the prospect and limitations of a compact laser-driven PT facility. Further development in the LAP-CERR is needed as it has the potential to utilize advanced beam controls from the ELPIS system and optimize doses on the basis of advanced dose schemes, like partial volume irradiation, to bring treatment times further down. To realize the gantry concept, further research, development and testing in higher field and higher (up to 10 Hz) repetition rate pulsed magnets to cater therapeutic proton beams is crucial.

Chiral magnets such as MnSi, FeGe or Cu2OSeO3 exhibit a non-centrosymmetric lattice structure which lacks inversion symmetry. The resulting Dzyaloshinskii-Moriya interaction originating from weak spin-orbit coupling stabilizes smooth modulated magnetic textures, namely helices and skyrmions. In this thesis, we study the properties of helimagnets which are systems with a magnetic helix as ground state. First, we examine the consequences of the helical texture for spin wave excitations, so-called helimagnons. We investigate magnon-focusing effects, i.e. magnon flow in very specific directions, which result from flat bands occurring in the helimagnon band structure when the momentum component perpendicular to the helix axis is large. We show that the softness of the Goldstone mode leads to a large dissipation even at very small frequencies cut off only by magnetocrystalline anisotropies or by a magnetic field. Finally, we discuss that dipolar interactions induce non-reciprocal behavior of the spectrum at finite fields and momenta, i.e. the spectrum is not symmetric under reversing the momentum anymore. We calculate the Brillouin light scattering cross section and compare it to experimental results obtained by N. Ogawa [1]. Then, we consider reorientation processes of the helix axis due to an applied magnetic field. We compare the results to magnetic force microscopy measurements in Cu2OSeO3 performed by P. Milde et al. [2]. Afterwards, we point out that the skyrmion lattice orientation has singular points, i.e. points where the orientation is not determined, as a function of the magnetic field direction which is a consequence of the Poincaré-Hopf theorem. Afterwards, we turn to excitations in the form of the basic defects in helimagnets: disclinations and dislocations. Due to the lamellar nature of the helimagnetic texture, analogies to liquid crystals can often be used. We present an analytic parameterization of dislocations transferred from smectic liquid crystals and illustrate that dislocations carry a topological skyrmion charge. We examine dislocation motion in the presence of weak pinning due to random impurities. We derive a Thiele-Langevin equation for the dislocation position which effectively describes one dimensional motion. When reducing the system to two dimensions, this reveals ultra slow anomalous Sinai diffusion which may explain the very long time scales observed in several experiments [3,4]. Eventually, we present our work on domain walls in helimagnets. In magnetic force microscopy experiments performed by P. Schoenherr [5], we have identified three domain wall types. At small angles between the two domains, curvature walls appear. At intermediate angles, one can observe zig-zag disclination walls and at large angles, dislocation walls occur. We present analytical descriptions for curvature and dislocation walls, which we compare to micromagnetic simulation results obtained by J. Masell [5], and comment on the non-trivial topology of helimagnetic domain walls. [1] N. Ogawa, L. Köhler, M. Garst, S. Toyoda, S. Seki, and Y. Tokura, In preparation (2019). [2] P. Milde, E. Neuber, P. Ritzinger, L. Köhler, M. Garst, A. Bauer, C. Pfleiderer, H. Berger, and L. M. Eng, In preparation (2019). [3] A. Dussaux, P. Schoenherr, K. Koumpouras, J. Chico, K. Chang, L. Lorenzelli, N. Kanazawa, Y. Tokura, M. Garst, A. Bergman, C. L. Degen, and D. Meier, Nature Communications 7, 12430 (2016). [4] A. Bauer, A. Chacon, M. Wagner, M. Halder, R. Georgii, A. Rosch, C. Pfleiderer, and M. Garst, Physical Review B 95, 024429 (2017). [5] P. Schoenherr, J. Müller, L. Köhler, A. Rosch, N. Kanazawa, Y. Tokura, M. Garst, and D. Meier, Nature Physics 14, 465 (2018).:Introduction 1. Introduction to chiral magnets 1.1. Helimagnets 1.1.1. Magnetic phase diagram of chiral magnets 1.2. Skyrmions 1.2.1. Topology 1.2.2. Magnetic skyrmions 1.2.3. Skyrmion motion 1.2.4. Emergent electrodynamics 1.3. Model for chiral magnets 2. Spin waves in helimagnets 2.1. Linear spin wave theory for helimagnons 2.1.1. Fluctuations in the harmonic approximation 2.1.2. Spectrum at small momenta and fields 2.1.3. Frequency broadening from Gilbert damping 2.2. Magnon-focusing effects 2.3. Enhanced local dissipation 2.3.1. Global static susceptibility in the limit k, k' → 0 2.3.2. Local damping 2.4. Non-reciprocity 2.4.1. Non-reciprocity of the spectrum 2.4.2. Brillouin light scattering cross section 3. Orientation of magnetic order 3.1. Helix reorientation transition in MnSi 3.1.1. Effective Landau potential for the helix pitch 3.1.2. Experimental results 3.2. Helix reorientation in Cu2OSeO3 3.3. Skyrmion lattice orientation 4. Disclinations and dislocations 4.1. Liquid crystals 4.1.1. Types of liquid crystals 4.1.2. Energetics of liquid crystals 4.2. Disclinations 4.2.1. Elasticity theory for disclinations 4.3. Dislocations 4.3.1. Volterra process and Burgers vector 4.3.2. Elasticity theory for dislocations 4.3.3. Mermin-Ho relation in helimagnets 4.3.4. Topological skyrmion charge 5. Dislocation motion 5.1. Thiele approach for one helimagnetic dislocation 5.1.1. Motion in the presence of pinning 5.1.2. Corrections from elastic deformations 5.2. Dislocation diffusion 5.2.1. Sinai diffusion and toy model simulations 5.2.2. Susceptibility with Sinai diffusion 5.2.3. Dislocation string 6. Domain walls 6.1. Experimental and numerical methods 6.2. Domain wall types in helimagnets 6.3. Energetics of helimagnetic domain walls 6.3.1. Curvature wall 6.3.2. Dislocation wall 6.4. Topological domain wall structures 7. Discussion and outlook Appendix A. Details on helimagnons B. Formalism of linear-spin wave theory in helimagnets C. Deviations from the helix Bibliography List of Figures Index Danksagung

The capability to probe the dispersion of elementary spin, charge, orbital, and lattice excitations has positioned resonant inelastic x-ray scattering (RIXS) at the forefront of photon science. In this work, we will investigate how RIXS can contribute to a deeper understanding of the orbital properties and of the pairing mechanism in unconventional high-temperature superconductors. In particular, we will show how direct RIXS spectra of magnetic excitations can reveal long-range orbital correlations in transition metal compounds, by discriminating different kind of orbital order in magnetic and antiferromagnetic systems. Moreover, we will show how RIXS spectra of quasiparticle excitations in superconductors can measure the superconducting gap magnitude, and reveal the presence of nodal points and phase differences of the superconducting order parameter on the Fermi surface. This can reveal the properties of the underlying pairing mechanism in unconventional superconductors, in particular cuprates and iron pnictides, discriminating between different superconducting order parameter symmetries, such as s, d (singlet pairing) and p wave (triplet pairing).

Die vorliegende Promotionsarbeit “Density functional study of the electronic and magnetic properties of selected transition metal complexes” beschäftigt sich mit dem Zusammenhang zwischen strukturellen Merkmalen sowie elektronischen und magnetischen Eigenschaften von Einzelmolekül-Magneten. Im Wesentlichen konnte dabei gezeigt werden, dass die magnetischen Eigenschaften sowohl von strukturellen Merkmalen als auch von den elektronischen Eigenschaften bestimmt werden. Des Weiteren ergab sich, dass verschiedene Kenngrößen der magnetischen Eigenschaften (im speziellen der magnetische Grundzustand S sowie die magnetische Anisotropie D) miteinander korreliert sind. Dies ist im Besonderen für eine mögliche Anwendung von Einzelmolekül-Magneten im Bereich der Datenspeicherung von Bedeutung.

The capability to probe the dispersion of elementary spin, charge, orbital, and lattice excitations has positioned resonant inelastic x-ray scattering (RIXS) at the forefront of photon science. In this work, we will investigate how RIXS can contribute to a deeper understanding of the orbital properties and of the pairing mechanism in unconventional high-temperature superconductors. In particular, we will show how direct RIXS spectra of magnetic excitations can reveal long-range orbital correlations in transition metal compounds, by discriminating different kind of orbital order in magnetic and antiferromagnetic systems. Moreover, we will show how RIXS spectra of quasiparticle excitations in superconductors can measure the superconducting gap magnitude, and reveal the presence of nodal points and phase differences of the superconducting order parameter on the Fermi surface. This can reveal the properties of the underlying pairing mechanism in unconventional superconductors, in particular cuprates and iron pnictides, discriminating between different superconducting order parameter symmetries, such as s, d (singlet pairing) and p wave (triplet pairing).

Die vorliegende Promotionsarbeit “Density functional study of the electronic and magnetic properties of selected transition metal complexes” beschäftigt sich mit dem Zusammenhang zwischen strukturellen Merkmalen sowie elektronischen und magnetischen Eigenschaften von Einzelmolekül-Magneten. Im Wesentlichen konnte dabei gezeigt werden, dass die magnetischen Eigenschaften sowohl von strukturellen Merkmalen als auch von den elektronischen Eigenschaften bestimmt werden. Des Weiteren ergab sich, dass verschiedene Kenngrößen der magnetischen Eigenschaften (im speziellen der magnetische Grundzustand S sowie die magnetische Anisotropie D) miteinander korreliert sind. Dies ist im Besonderen für eine mögliche Anwendung von Einzelmolekül-Magneten im Bereich der Datenspeicherung von Bedeutung.