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We perform low-temperature magneto-conductance measurementsonCu and Au thin films with adsorbed chiral molecules and investigatetheir phase-coherent transport properties. Upon adsorption of chiralmolecules, the spin-orbit coupling strength in Cu decreasesand the Au films become ferromagnetic as evident from weak localizationand antilocalization data. A theoretical model indicates that anisotropyin the molecular tilt angles, provided that the chiral molecules actas magnetic moments, induces a nonvanishing magnetic exchange interaction,causing changes in the spin-orbit coupling strength in Cu andAu. Our work adds a new viewpoint to the plethora of unique phenomenaemerging from chiral molecule adsorption on materials.

Motivated by experiments which display unusual length and temperature effects for electron transfer in the nanometer length regime, we propose a new approach for describing long-range electron transfer (ET) processes through molecules. We posit that the electron reorganization in the molecules (e.g., the electronic polarization of a macromolecule or organic film by an applied electric potential, or the injected charge generating a dipole moment) should be included in the description. We numerically solve a one-dimensional model for the electron transport, which includes electron-electron interactions explicitly, and we show that it generates a power law distance dependence for electron transport similar to that observed in experiments. The model does not include vibrations explicitly and should be consistent with the weak temperature dependences observed experimentally. This approach emphasizes the need to treat the electronic changes in the molecule(s) more explicitly to understand the behavior.

Controlled reduction of oxygen is important for developing clean energy technologies, such as fuel cells, and is vital to the existence of aerobic organisms. The process starts with oxygen in a triplet ground state and ends with products that are all in singlet states. Hence, spin constraints in the oxygen reduction must be considered. Here, we show that the electron transfer efficiency from chiral electrodes to oxygen (oxygen reduction reaction) is enhanced over that from achiral electrodes. We demonstrate lower overpotentials and higher current densities for chiral catalysts versus achiral ones. This finding holds even for electrodes composed of heavy metals with large spin–orbit coupling. The effect results from the spin selectivity conferred on the electron current by the chiral assemblies, the chiral-induced spin selectivity effect.

The stability of biologically produced pharmaceuticals is the limiting factor to various applications, which can be improved by formulation in solid-state forms, mostly via lyophilization. Knowledge about the protein structure at the molecular level in the solid state and its transition upon rehydration is however scarce, and yet it most likely affects the physical and chemical stability of the biological drug. In this work, synchrotron small- and wide-angle X-ray scattering (SWAXS) are used to characterize the structure of a model protein, lysozyme, in the solid state and its structural transition upon rehydration to the liquid state. The results show that the protein undergoes distortion upon drying to adopt structures that can continuously fill the space to remove the protein-air interface that may be formed upon dehydration. Above a hydration threshold of 35 wt %, the native structure of the protein is recovered. The evolution of SWAXS peaks as a function of water content in a broad range of concentrations is discussed in relation to the structural changes in the protein. The findings presented here can be used for the design and optimization of solid-state formulations of proteins with improved stability.

The differential conductance of graphene is shown to exhibit a zero-bias anomaly at low temperatures, arising from a suppression of the quantum corrections due to weak localization and electron interactions. A simple rescaling of these data, free of any adjustable parameters, shows that this anomaly exhibits a universal, temperature- (T) independent form. According to this, the differential conductance is approximately constant at small voltages (V kBT/e), while at larger voltages it increases logarithmically with the applied bias. For theoretical insight into the origins of this behaviour, which is inconsistent with electron heating, we formulate a model for weak-localization in the presence of nonequilibrium transport. According to this model, the applied voltage causes unavoidable dispersion decoherence, which arises as diffusing electron partial waves, with a spread of energies defined by the value of the applied voltage, gradually decohere with one another as they diffuse through the system. The decoherence yields a universal scaling of the conductance as a function of eV/kBT, with a logarithmic variation for eV/kBT > 1, variations in accordance with the results of experiment. Our theoretical description of nonequilibrium transport in the presence of this source of decoherence exhibits strong similarities with the results of experiment, including the aforementioned rescaling of the conductance and its logarithmic variation as a function of the applied voltage.

Thermoelectric junctions are often made of components of different materials characterized by distinct transport properties. Single material junctions, with the same type of charge carriers, have also been considered to investigate various classical and quantum effects on the thermoelectric properties of nanostructured materials. We here introduce the concept of defect-induced thermoelectric voltage, namely, {\it thermodefect voltage}, in graphene nanoribbon (GNR) junctions under a temperature gradient. Our thermodefect junction is formed by two GNRs with identical properties except the existence of defects in one of the nanoribbons. At room temperature the thermodefect voltage is highly sensitive to the types of defects, their locations, as well as the width and edge configurations of the GNRs. We demonstrate that the thermodefect voltage can be as high as $1.7\,$mV/K for $555$-$777$ defects in semiconducting armchair GNRs. We further investigate the Seebeck coefficient, electrical conductance, and electronic thermal conductance, and also the power factor of the individual junction components to explain the thermodefect effect. Taken together, our study presents a new pathway to enhance the thermoelectric properties of nanomaterials., Comment: 11 pages, 6 figures

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Quantum shape effect appears under the size-invariant shape transformations of strongly confined structures. Such a transformation distinctively influences the thermodynamic properties of confined particles. Due to their characteristic geometry, core-shell nanostructures are good candidates for quantum shape effects to be observed. Here we investigate the thermodynamic properties of non-interacting degenerate electrons confined in core-shell nanowires consisting of an insulating core and a GaAs semiconducting shell. We derive the expressions of shape-dependent thermodynamic quantities and show the existence of a new type of quantum oscillations due to shape dependence, in chemical potential, internal energy, entropy and specific heat of confined electrons. We provide physical understanding of our results by invoking the quantum boundary layer concept and evaluating the distributions of quantized energy levels on Fermi function and in state space. Besides the density, temperature and size, the shape per se also becomes a control parameter on the Fermi energy of confined electrons, which provides a new mechanism for fine tuning the Fermi level and changing the polarity of semiconductors., Comment: 12 pages, 6 figures

Confined systems are usually treated as integer dimensional systems, like two dimensional (2D), 1D, and 0D, by considering extreme confinement conditions in one or more directions. This approach costs piecewise representations, some limitations in confinement interval, and the deviations from the true behaviors, especially when the confinement is neither strong nor weak. In this study, fractional integral representation (FIR) is proposed as a methodology to calculate the infinite summations in statistical thermodynamics for any dimension and confinement values. FIR directly incorporates the dimension as a control variable into calculation procedures and allows us to get solutions valid for the whole confinement and dimension scales, including the fractional ones. We define the dimension of a summation and used it in the proposed FIR to calculate the partition function. The first and the higher-order FIR are introduced and high accuracy results are achieved. FIR is then extended for a generalized function to calculate thermodynamic properties directly from their fundamental expressions based on infinite sums. By using the proposed FIR approach, the thermodynamic properties of a noninteracting Maxwell-Boltzmann gas confined in an elongated rectangular domain are determined. The excess quantities induced by confinement are examined for different confinement scenarios. FIR successfully predicts the true behavior of thermodynamic properties for the whole range of confinement and dimension scales. Defining and controlling the dimension allows designing new types of thermodynamic cycles. Besides the infinite-well potential for the confinement of particles with quadratic and linear dispersion relations, quadratic and quartic confining potentials are also considered to show the success of FIR. The proposed method not only incorporates the dimension into the calculation procedures but also constitutes an application of fractional calculus in statistical thermodynamics. FIR has many potential applications especially for Bose-Einstein condensation phenomenon which inherently contains dimensional transitions.

Controlled reduction of oxygen is important for developing clean energy technologies, such as fuel cells, and is vital to the existence of aerobic organisms. The process starts with oxygen in a triplet ground state and ends with products that are all in singlet states. Hence, spin constraints in the oxygen reduction must be considered. Here we show that electron transfer from chiral electrodes to oxygen (oxygen reduction reaction) is enhanced over that from achiral electrodes. We demonstrate lower overpotentials and higher current densities for chiral catalysts versus achiral ones. This finding holds even for electrodes composed of heavy metals with large spin orbit coupling. The effect results from the spin selectivity conferred on the electron current by the chiral assemblies, the chiral induced spin selectivity effect.

The theoretical explanation for the chiral-induced spin selectivity effect, in which electrons' passage through a chiral system depends on their spin and the handedness of the system, remains vague. Although most experimental work was performed at room temperature, most of the proposed theories did not include vibrations. Here, we present temperature-dependent experiments and a theoretical model that captures all observations and provides spin polarization values that are consistent with the experimental results. The model includes vibrational contribution to the spin orbit coupling. It shows the importance of dissipation and the relation between the effect and the optical activity., 16 pages, 4 figure; submitted

The monolayer halides CrX_{3} (X=Cl, Br, I) attract significant attention for realizing 2D magnets with genuine long-range order (LRO), challenging the Mermin-Wagner theorem. Here, we show that monolayer CrCl_{3} has the unique benefit of exhibiting tunable magnetic anisotropy upon applying a compressive strain. This opens the possibility to use CrCl_{3} for producing and studying both ferromagnetic and antiferromagnetic 2D Ising-type LRO as well as the Berezinskii-Kosterlitz-Thouless (BKT) regime of 2D magnetism with quasi-LRO. Using state-of-the-art density functional theory, we explain how realistic compressive strain could be used to tune the monolayer's magnetic properties so that it could exhibit any of these phases. Building on large-scale quantum Monte Carlo simulations, we compute the phase diagram of strained CrCl_{3}, as well as the magnon spectrum with spin-wave theory. Our results highlight the eminent suitability of monolayer CrCl_{3} to achieve very high BKT transition temperatures, around 50 K, due to their singular dependence on the weak easy-plane anisotropy of the material.

The steady-state charge and spin transfer yields were measured for three different Ru-modified azurin derivatives in protein films on silver electrodes. While the charge-transfer yields exhibit weak temperature dependences, consistent with operation of a near activation-less mechanism, the spin selectivity of the electron transfer improves as temperature increases. This enhancement of spin selectivity with temperature is explained by a vibrationally induced spin exchange interaction between the Cu(II) and its chiral ligands. These results indicate that distinct mechanisms control charge and spin transfer within proteins. As with electron charge transfer, proteins deliver polarized electron spins with a yield that depends on the protein’s structure. This finding suggests a new role for protein structure in biochemical redox processes.

PM om öppen vetenskap som koncept. Ingen fördjupning i aspekterna som faller under öppen vetenskap som paraplybegrepp, som till exempel öppen tillgång till vetenskapliga publikationer, öppna forskningsdata eller medborgarforskning.

Chiral induced spin selectivity is a phenomenon that has been attributed to chirality, spin-orbit interactions, and non-equilibrium conditions, while the role of electron exchange and correlations have been investigated only marginally until very recently. However, as recent experiments show that chiral molecules acquire a finite spin-polarization merely by being in contact with a metallic surface, these results suggest that electron correlations play a more crucial role for the emergence of the phenomenon than previously thought. Here, it is demonstrated that molecular vibrations give rise to molecular charge redistribution and accompanied spin-polarization when coupling a chiral molecule to a non-magnetic metal. It is, moreover, shown that enantiomer separation, due to spin-polarization intimately related to the chirality, can be understood in terms of the proposed model., Comment: Six pages, fours figures; submitted

Mutually interacting magnetic atoms coupled to a superconductor have gained enormous interest due to their potential for the realization of topological superconductivity. Individual magnetic impurities produce states within the superconducting energy gap known as Yu-Shiba-Rusinov (YSR) states. Here, using the tip of a scanning tunneling microscope, we artificially craft spin arrays consisting of an Fe adatom interacting with an assembly of interstitial Fe atoms (IFA) on a superconducting oxygen-reconstructed Ta(100) surface and show that the magnetic interaction between the adatom and the IFA assembly can be tuned by adjusting the number of IFAs in the assembly. The YSR state experiences a characteristic crossover in its energetic position and particle-hole spectral weight asymmetry when the Kondo resonance shows spectral depletion around the Fermi energy. By the help of slave-boson mean-field theory (SBMFT) and numerical renormalization group (NRG) calculations we associate the crossover with the transition from decoupled Kondo singlets to an antiferromagnetic ground state of the Fe adatom spin and the IFA assembly effective spin. © 2021 The Authors. Published by American Chemical Society. The authors thank Markus Ternes for fruitful discussions. This work was supported by the European Research Council Advanced Grant ADMIRE (Project 786020). R.W. and J.W. acknowledge funding by the Cluster of Excellence “Advanced Imaging of Matter” (EXC 2056, Project 390715994) as well as by the SFB 925-B9 “Light induced dynamics and control of correlated quantum systems” of the Deutsche Forschungsgemeinschaft (DFG). R.Ž. acknowledges support by the Slovenian Research Agency (ARRS) under Program P1-0044. M.V. and R.M. acknowledge financial support from the Deutsche Forschungsgemeinschaft (DFG) through Projects SFB668-A3 and -A1 and from the European Union’s Horizon 2020 research and innovation program under Grant Agreement 696656—GrapheneCore1. The work of M.V. was additionally funded through 2019 Equal Opportunity Fund of University of Hamburg. The DFT computations were performed with resources provided by the North-German Supercomputing Alliance (HLRN). S.P. and J.F thank Stiftelsen Olle Engqvist Byggmästare and Vetenskapsrådet for financial support.

We have derived an expression of the Dzyaloshinskii–Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space—linear muffin-tin orbital—atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

Room-temperature, long-range (300 nm), chirality-induced spin-selective electron conduction is found in chiral metal-organic Cu(II) phenylalanine crystals, using magnetic conductive-probe atomic force microscopy. These crystals are found to be also weakly ferromagnetic and ferroelectric. Notably, the observed ferromagnetism is thermally activated, so that the crystals are antiferromagnetic at low temperatures and become ferromagnetic above similar to 50 K. Electron paramagnetic resonance measurements and density functional theory calculations suggest that these unusual magnetic properties result from indirect exchange interaction of the Cu(II) ions through the chiral lattice.

Electrical asymmetrical flow field-flow fractionation (EAF4) is an interesting new analytical technique that separates proteins based on size or molecular weight and simultaneously determines the electrical characteristics of each population. However, until now, the research using EAF4 has not been published except for the proof-of-concept in the original publication by Johann et. al. in 2015 [1]. Hence the methods capabilities and optimized conditions need to be further investigated, such as composition of the carrier liquid, pH stability and effect of the electric field strength. The pH instability was observed in the initial method of EAF4 due to the electrolysis products when applied electric field. Therefore, we have investigated and provided a modified method for rapid pH stabilization through additional focusing step with the electric field. Then, the electrical properties such as the zeta-potential and effective net charge of the monomer and oligomers of three different proteins (GA-Z, BSA, and Ferritin) were determined based on their electrophoretic mobility from EAF4. The results showed that there were limitations to the applicability of separation by EAF4 to proteins. Nevertheless, this study shows that EAF4 is an interesting new technique that can examine the zeta-potential of individual proteins in mixtures (or monomers and oligomers) not accessible by other techniques.

Mesoscopic conductance fluctuations are a ubiquitous signature of phase-coherent transport in small conductors, exhibiting universal character independent of system details. In this Letter, however, we demonstrate a pronounced breakdown of this universality, due to the interplay of local and remote phenomena in transport. Our experiments are performed in a graphene-based interaction-detection geometry, in which an artificial magnetic texture is induced in the graphene layer by covering a portion of it with a micromagnet. When probing conduction at some distance from this region, the strong influence of remote factors is manifested through the appearance of giant conductance fluctuations, with amplitude much larger than e^{2}/h. This violation of one of the fundamental tenets of mesoscopic physics dramatically demonstrates how local considerations can be overwhelmed by remote signatures in phase-coherent conductors.

We theoretically investigate the carrier-free exchange interaction between magnetic impurities in ultrathin Bi2Se3 topological insulator films by taking into account the low-energy states produced by the impurities. To match with experimental observations of magnetism on the surface of ultrathin topological insulator films, we restrict the calculations to having the chemical potential within the energy gap, with then interband processes mediating the exchange interaction. We find that the locally induced impurity resonances strongly influence the exchange interaction between magnetic moments. In particular, we find a noncollinear alignment to be more favorable than the collinear ferromagnetic alignment preferred when impurity states are ignored and only the pristine topological insulator band structure is considered. As a result, chiral ferromagnetism can easily become favorable over the ferromagnetic phase in these materials. Moreover, we show that by applying an electric field perpendicular to the ultrathin film, the exchange interaction can be drastically enhanced. This generates the possibility of highly tunable magnetism by electric field.

We consider charge and thermal transport properties of magnetically active paramagnetic molecular dimer. Generic properties for both transport quantities are reduced currents in the ferro- and anti-ferromagnetic regimes compared to the paramagnetic and efficient current blockade in the anti-ferromagnetic regime. In contrast, while the charge current is about an order of magnitude larger in the ferromagnetic regime, compared to the anti-ferromagnetic, the thermal current is efficiently blockaded there as well. This disparate behavior of the thermal current is attributed to current resonances in the ferromagnetic regime which counteract the thermal flow. The temperature difference strongly reduces the exchange interaction and tends to destroy the magnetic control of the transport properties. The weakened exchange interaction opens up a possibility to tune the system into thermal rectification, for both the charge and thermal currents., Comment: 12 pages, 10 figures

We use the numerical renormalization group theory to investigate the Yu-Shiba-Rusinov (YSR) bound state properties of single magnetic molecules placed on an s-wave superconducting substrate. The molecule is modeled as a large core spin and a single orbital, coupled via exchange interaction. The critical Coulomb interaction for the singlet/doublet transition decreases in the presence of this exchange interaction for both ferro-and antiferromagnetic couplings. The number of YSR states also increases to two pairs; however, in the singlet phase, one of the pairs has zero spectral weight. We explore the evolution of the in-gap states using the Anderson model. Away from the particle-hole symmetry point, the results suggest a doublet-singlet-doublet transition as the on-site energy is lowered while keeping the Coulomb interaction fixed. We construct an effective model for the molecule to understand these results, in the limit of the large superconducting order parameter. Qualitatively, the model accounts for the phase transitions and spectral nature of the in-gap states. Finally, we analyze the effects of magnetic anisotropic fields of the core spin on in-gap states. Due to internal degrees of freedom of the spin excited states, a multitude of new states emerges within the gap. Depending on the sign and strength of the uniaxial anisotropic field, the results indicate up to three pairs of YSR states.

Electron exchange and correlations emerging from the coupling between ionic vibrations and electrons are addressed. Spin-dependent electron-phonon coupling originates from the spin-orbit interaction, and it is shown that such electron-phonon coupling introduces exchange splitting between the spin channels in the structure. By application of these results to a model for a chiral molecular structure mounted between metallic leads, the chirality induced spin selectivity is found to become several tens of percents using experimentally feasible parameters., Six pages, one figure -- submitted

Magnetic impurities on the surface of spin-orbit coupled but otherwise conventional superconductors provide a promising way to engineer topological superconductors with Majorana bound states as for boundary modes. In this work, we show that the spin-polarization in the interior of both one-dimensional impurity chains and two-dimensional islands can be used to determine the topological phase, as it changes sign exactly at the topological phase transition. This offers an independent probe of the topological phase, beyond the zero-energy Majorana bound states appearing at the boundaries of the topological region., 9 pages, 13 figures

Chirality induced spin selectivity, discovered about two decades ago in helical molecules, is a non-equilibrium effect that emerges from the interplay between geometrical helicity and spin-orbit interactions. Several model Hamiltonians building on this interplay have been proposed and while these can yield spin-polarized transport properties that agrees with experimental observations, they simultaneously depend on unrealistic values of the spin-orbit interaction parameters. It is likely, however, that a common deficit originates from the fact that all these models are uncorrelated, or, single-electron theories. Therefore, chirality induced spin selectivity is, here, addressed using a many-body approach, which allows for non-equilibrium conditions and a systematic treatment of the correlated state. The intrinsic molecular spin-polarization increases by two orders of magnitudes, or more, compared to the corresponding result in the uncorrelated model. In addition, the electronic structure responds to varying external magnetic conditions which, therefore, enables comparisons of the currents provided for different spin-polarizations in one of the (or both) leads between which the molecule is mounted. Using experimentally feasible parameters and room temperature, the obtained normalized difference between such currents may be as large as 5 - 10 % for short molecular chains, clearly suggesting the vital importance of including electron correlations when searching for explanations of the phenomenon., 7 pages, 4 figures; submitted

We consider periodically driven potential impurities coupled to the surface states of a two-dimensional topological insulator. The problem is addressed by means of two models, out which the first model is an effective continuum Hamiltonian for the surface states, whereas the Kane-Mele lattice model is our second approach. While both models result in drastic changes in the local density of electron states with increasing amplitude and frequency of the driving field, the linearly low energy local density of electron states remains in the continuum model, however, with an increased Fermi velocity. The spectrum of the continuum model remains gapless under the emergence of new impurity resonances near the Fermi energy. The Kane-Mele lattice model represents a finite size system, with edge states appearing at the boundary of the system. We, thus, consider the impurity at two different positions, one at the boundary and one at the center of the lattice. In the former case, a reduction and broadening of the low energy local density of electron states result with increasing amplitude of the driving field. On the other hand, there are no new resonances emerging in the spectrum. In the latter case, the spectrum is gapped both in the absence of the impurity as well as for weak amplitudes of the driving field, while the gap tends to fill up with impurity states with increasing amplitude.

We investigate the magnetic and electronic properties of europium cyclooctatetraene (EuCot) nanowires by means of low-temperature X-ray magnetic circular dichroism (XMCD) and scanning tunneling microscopy (STM) and spectroscopy (STS). The EuCot nanowires are prepared in situ on a graphene surface. STS measurements identify EuCot as an insulator with a minority band gap of 2.3 eV. By means of Eu M5,4 edge XMCD, orbital and spin magnetic moments of (-0.1 ± 0.3)μB and (+7.0 ± 0.6)μB, respectively, were determined. Field-dependent measurements of the XMCD signal at the Eu M5 edge show hysteresis for grazing X-ray incidence at 5 K, thus confirming EuCot as a ferromagnetic material. Our density functional theory calculations reproduce the experimentally observed minority band gap. Modeling the experimental results theoretically, we find that the effective interatomic exchange interaction between Eu atoms is on the order of millielectronvolts, that magnetocrystalline anisotropy energy is roughly half as big, and that dipolar energy is approximately ten times lower.

Freeze-drying is the preferred method to manufacture proteins in their solid state thus the understanding of the relationship between cycle parameters and cake properties remains of great interest. The present study aims to investigate the influence of the freezing conditions in the material properties at different layers throughout the dried structure, in the presence and absence of a protein. Placebo and protein formulations were dried applying different cooling rates: slow, fast and fast cooling with annealing. Non-uniform visual cake appearance, different pore sizes and endothermic events for release of structural water were observed throughout the cake at different freezing rates indicating heterogeneous properties of the dried material likely due to heating gradients during freezing. However, annealing increased the crystallinity and eliminated material inhomogeneities across the cake. The crystalline phase was mainly comprised of δ and hemihydrate mannitol (MHH) distributed at different ratios and influenced by the presence of the protein. The undesired formation of MHH is associated to currently used freezing temperatures or amorphous to crystalline material ratios. Thus, the correlation between the freezing step parameters and resulting material structure is a step forward to provide a better understanding of the freeze-dried cake formation and product quality improvement.

A thermoelectric voltage is induced in a junction, constituted of two dissimilar materials under a temperature gradient. Similarly, a thermosize voltage is expected to be induced in a junction made by the same material but having different sizes, so-called thermosize junction. This is a consequence of dissimilarity in Seebeck coefficients due to differences in classical and/or quantum size effects in the same materials with different sizes. The studies on thermosize effects in literature are mainly based on semi-classical models under relaxation time approximation or even simpler local equilibrium ones where only very general ideas and results have been discussed without considering quantum transport approaches and specific materials. To make more realistic predictions for a possible experimental verification, here, we consider ballistic thermosize junctions made by narrow and wide ($n$-$w$) pristine graphene nanoribbons with perfect armchair edges and calculate the electronic contribution to the thermosize voltage, at room temperature, by using the Landauer formalism. The results show that the maximum thermosize voltage can be achieved for semiconducting nanoribbons and it is about an order of magnitude larger than that of metallic nanoribbons. In the semiconducting case, the thermosize voltage forms a characteristic plateau for a finite range of gating conditions. We demonstrate, through numerical calculations, that the induced thermosize voltage per temperature difference can be in the scale of mV/K, which is high enough for experimental measurements. Owing to their high and persistent thermosize voltage values, graphene nanoribbons are expected to be good candidate for device applications of thermosize effects., Comment: 5 pages, 4 figures

Projektets syfte var att etablera en funktion och att införa ett arbetssätt kring tillgängliggörande av forskningsdata, samt att förankra tillgängliggörandet av forskningsdata i ledning och forskning. Det betyder även att projektet syftade till att upprätta en lokal DAU senast 2020 som en del av den nationella infrastrukturen som erbjuds genom SND. Projektet var en fortsättning på Malmö högskolas deltagande i SND:s pilotprojekt.

We propose a mechanism for nanoscale energy conversion, an electric voltage induced by a temperature gradient in a junction composed of the same material having exactly the same geometric sizes, but distinct shapes. The proposed effect appears as a result of only temperature and shape difference, hence it is called thermoshape effect. For GaAs quantum confined semiconductor nanostructures, we first introduce the existence of quantum shape effects on thermoelectric transport coefficients at ballistic regime. We show that the shape alone enters as a control parameter on transport properties of confined nanostructures. The thermoshape voltage is then calculated by using the Landauer formalism. Our calculations show that the thermoshape voltage has a constant value in the order of mV/K for the variation of chemical potential in non-degenerate regime and it decreases rapidly after entering weakly degenerate regime where it oscillates around zero within plus/minus 10$\mu$V/K magnitude. A persistent voltage range may pave the way for easier experimental demonstration of the effect. Our work explicitly shows how important the effect of overall geometry is in nanoscale thermoelectric materials, and can be utilized even if all sizes are the same. A thermoshape junction not only represents a viable setup for the macroscopic manifestation of quantum shape effects, but also constitutes their first possible device application., Comment: 6 pages, 4 figures

The dynamics of a localized molecular spin under the influence of external voltage pulses is addressed using a generalized spin equation of motion. The approach incorporates anisotropic fields, non-equilibrium conditions, and non-adiabatic dynamics. By application of a voltage pulse of temporal length $\tau$, a recurring $4\pi$-periodic switching of the localized spin is observed. The switching phenomena can be explained by dynamical exchange interactions, internal transient fields, and self-interactions acting on the localized spin moment., Comment: 7 pages, 4 figures

In this work, we report a detailed study of the electronic structure and transport properties of mono- and difluorinated edges of zigzag graphene nanoribbons (ZGNR) using density functional theory (DFT). The calculated formation energies at 0 K indicate that the stability of the nanoribbons increases with the increase in the concentration of difluorinated edge C atoms along with an interesting variation of the energy gaps between 0.0 to 0.66 eV depending on the concentration. This gives a possibility of tuning the band gaps by controlling the concentration of F for terminating the edges of the nanoribbons. The DFT results have been reproduced by density functional tight binding method. Using the nonequilibrium Green functional method, we have calculated the transmission coefficients of several mono- and difluorinated ZGNR as a function of unit cell size and degree of homogeneous disorder caused by the random placement of mono and difluorinated C atoms at the edges.

We theoretically study the effect of impurity resonances on the indirect exchange interaction between magnetic impurities in the surface states of a three-dimensional topological insulator. The interaction is composed of an isotropic Heisenberg, and anisotropic Ising and Dzyaloshinskii-Moriya contributions. We find that all three contributions are finite at the Dirac point, which is in stark contrast to the linear response theory which predicts a vanishing Dzyaloshinskii-Moriya contribution. We show that the spin-independent component of the impurity scattering can generate large values of the DM term in comparison with the Heisenberg and Ising terms, while these latter contributions drastically reduce in magnitude and undergo sign changes. As a result, both collinear and non-collinear configurations are allowed magnetic configurations of the impurities.

We investigate transient spin-dependent thermoelectric signatures in a single-molecule magnet under the effect of a time-dependent voltage pulse. We model the system using nonequilibrium Green's functions and a generalized spin equation of motion incorporating the dynamic electronic structure of the molecule. We show that the generated heat current in the system is due to both charge and spin contributions, related to the Peltier and the spin-dependent Peltier effect. There is also a clear signature in the heat current due to the spin dynamics of the single-molecule and a possibility to control the spin-dependent heat currents by bias, tunneling coupling and exchange interaction. A reversal of the net heat transfer in the molecule is found for increasing bias voltage due to the local Zeeman split and we can correlate the net heat transfer with the local anisotropies and dynamic exchange fields in the system., Comment: 9 pages, 6 figures

We address the shot noise in the tunneling current through a localized spin, pertaining to recent experiments on magnetic adatoms and single molecular magnets. We show that both uncorrelated and spin-correlated scattering processes contribute vitally to the noise spectrum. The spin-correlated scattering processes provide an additional contribution to the Landauer-B\"uttiker shot noise expression, accounting for correlations between the tunneling electrons and the localized spin moment. By calculating the Fano factor, we show that both super- and sub-Poissonian shot noise can be described within our approach. Our theory provides transparent insights to noise spectroscopy, consistent with recent experiments using local probing techniques on magnetic atoms., Comment: 7 pages, 4 figures, submitted

We present a simple and fast method to simulate spin-torque driven magnetisation dynamics in nano-pillar spin-valve structures. The approach is based on the coupling between a spin transport code based on random matrix theory and a micromagnetics finite-elements software. In this way the spatial dependence of both spin transport and magnetisation dynamics is properly taken into account. Our results are compared with experiments. The excitation of the spin-wave modes, in- cluding the threshold current for steady state magnetisation precession and the nonlinear frequency shift of the modes are reproduced correctly. The giant magneto resistance effect and the magnetisa- tion switching also agree with experiment. The similarities with recently described spin-caloritronics devices are also discussed., 13 pages 11 figures

We address the electronic structure of the surface states of topological insulator thin films with embedded local non-magnetic and magnetic impurities. Using the $T$-matrix expansion of the real space Green's function, we derive the local density of electrons states and corresponding spin resolved densities. We show that the effects of the impurities can be tuned by applying an electric field between the surface layers. The emerging magnetic states are expected to play an important role both in ferromagnetic mechanism of magnetic topological insulators as well as in its transport properties. In the case of magnetic impurities, we have categorized the possible cases for different spin-directions of the impurities as well as the spin-direction in which the spin resolved density of electron states is calculated and related this to the spin susceptibility of the system.

Based on a low temperature scanning tunneling microscopy study, we present a direct visualization of a cycloaddition reaction performed for some specific fluorinated maleimide molecules deposited on graphene. These studies showed that the cycloaddition reactions can be carried out on the basal plane of graphene, even when there are no pre-existing defects. In the course of covalently grafting the molecules to graphene, the sp2 conjugation of carbon atoms was broken and local sp3 bonds were created. The grafted molecules perturbed the graphene lattice, generating a standing-wave pattern with an anisotropy which was attributed to a (1,2) cycloaddition, as revealed by T-matrix approximation calculations. DFT calculations showed that while both (1,4) and (1,2) cycloaddition were possible on free standing graphene, only the (1,2) cycloaddition could be obtained for graphene on SiC(0001). Globally averaging spectroscopic techniques, XPS and ARPES, were used to determine the modification in the elemental composition of the samples induced by the reaction, indicating an opening of an electronic gap in graphene., 20 pages, 6 figures