The permanent magnet hypothesis: an intuitive approach to designing non-circular magnet arrays with high field homogeneity.

Does the Halbach magnetization rotation rule that is used for designing circular magnet arrays for achieving the best homogeneity hold also for an elliptical or other non-circular cross-section? In this article, it is shown that a new numerically optimized magnetization rotation rule can provide more than three orders of magnitude improvement in field homogeneity as compared to a Halbach configuration for elliptical systems. Further it is demonstrated that such optimized magnetization rules can be easily derived in an intuitive way by studying virtual permanent magnets of a similar cross-section as the desired magnet array. This is coined as a permanent magnet hypothesis. Finally, it is shown that the applicability of this technique is not limited to circular or elliptical systems but can be applied to any arbitrarily shaped cross-section.

Deep neural-network based optimization for the design of a multi-element surface magnet for MRI applications.

We present a combination of a CNN-based encoder with an analytical forward map for solving inverse problems. We call it an encoder-analytic (EA) hybrid model. It does not require a dedicated training dataset and can train itself from the connected forward map in a direct learning fashion. A separate regularization term is not required either, since the forward map also acts as a regularizer. As it is not a generalization model it does not suffer from overfitting. We further show that the model can be customized to either find a specific target solution or one that follows a given heuristic. As an example, we apply this approach to the design of a multi-element surface magnet for low-field magnetic resonance imaging (MRI). We further show that the EA model can outperform the benchmark genetic algorithm model currently used for magnet design in MRI, obtaining almost 10 times better results.

Statistical signature of electrobreakdown in graphene nanojunctions.

Controlled electrobreakdown of graphene is important for the fabrication of stable nanometer-size tunnel gaps, large-scale graphene quantum dots, and nanoscale resistive switches, etc. However, owing to the complex thermal, electronic, and electrochemical processes at the nanoscale that dictate the rupture of graphene, it is difficult to generate conclusions from individual devices. We describe here a way to explore the statistical signature of the graphene electrobreakdown process. Such analysis tells us that feedback-controlled electrobreakdown of graphene in the air first shows signs of joule heating-induced cleaning followed by rupturing of the graphene lattice that is manifested by the lowering of its conductance. We show that when the conductance of the graphene becomes smaller than around 0.1 G0, the effective graphene notch width starts to decrease exponentially slower with time. Further, we show how this signature gets modified as we change the environment and or the substrate. Using statistical analysis, we show that the electrobreakdown under a high vacuum could lead to substrate modification and resistive-switching behavior, without the application of any electroforming voltage. This is attributed to the formation of a semiconducting filament that makes a Schottky barrier with the graphene. We also provide here the statistically extracted Schottky barrier threshold voltages for various substrate studies. Such analysis not only gives a better understanding of the electrobreakdown of graphene but also can serve as a tool in the future for single-molecule diagnostics.

Charge transport through extended molecular wires with strongly correlated electrons.

Electron-electron interactions are at the heart of chemistry and understanding how to control them is crucial for the development of molecular-scale electronic devices. Here, we investigate single-electron tunneling through a redox-active edge-fused porphyrin trimer and demonstrate that its transport behavior is well described by the Hubbard dimer model, providing insights into the role of electron-electron interactions in charge transport. In particular, we empirically determine the molecule's on-site and inter-site electron-electron repulsion energies, which are in good agreement with density functional calculations, and establish the molecular electronic structure within various oxidation states. The gate-dependent rectification behavior confirms the selection rules and state degeneracies deduced from the Hubbard model. We demonstrate that current flow through the molecule is governed by a non-trivial set of vibrationally coupled electronic transitions between various many-body ground and excited states, and experimentally confirm the importance of electron-electron interactions in single-molecule devices.

Improving the field homogeneity of fixed- and variable-diameter discrete Halbach magnet arrays for MRI via optimization of the angular magnetization distribution.

The aim of this work was to maximize the homogeneity of fixed- or variable-diameter Halbach array of discrete magnets by optimizing the angular rotation of individual magnets within each ring of the array. Numerical simulations have been performed for magnet arrays with various length:radius ratios (L/R) using a dipole-approximation model. These simulations used an uninformed random-search algorithm, with the initial state corresponding to the classical Halbach dipole configuration. Two different classes of systems were studied, one with magnet rings of constant radius, and the other in which the radius of the rings was allowed to vary to increase the homogeneity. Simulation results showed that for a fixed-diameter array optimization of the angular orientation of individual magnets increased the homogeneity by ~17% for very short magnets, with the improvement dropping to ~5% for L/R values greater than ~3:1, where the homogeneity was measured over a region-of-interest equal to one-half the diameter of the magnet array. An empirical formula was derived which allows easy estimation of the required magnetization angles for any L/R. For a 23-ring variable diameter magnet with L/R of ~4:1 the optimization procedure produces an increase in homogeneity of ~18%.

Identification of vibration modes in single-molecule junctions by strong inelastic signals in noise.

Conductance measurements in single-molecule junctions (SMJs) are on many occasions accompanied by inelastic spectroscopy and shot-noise measurements in order to obtain information about different vibration modes (or vibrons) and channels involved in the transport respectively. We have extended the single-molecule shot-noise measurements, which were previously performed at low bias, to high bias and we have studied the effects of these vibrons on the noise for a Deuterium (D2) molecule between Pt leads. We report here two important findings from these measurements. First, we find in our noise measurements that at the vibron energies of the molecule, a two-level fluctuation (TLF) is excited in the junction. Second, we show that in the presence of this TLF, a form of enhanced noise spectroscopy can be performed to detect inelastic electron-vibron interactions, by studying the third derivative of the noise (d3SI/dV3). This is possible because TLFs are insensitive to elastic scattering of electrons from defects, which nevertheless leave their signature in the usual inelastic electron tunnelling spectroscopy (IETS) measurements.

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain.

A new way to control individual molecules and monoatomic chains is devised by preparing a human-machine augmented system in which the operator and the machine are connected by a real-time simulation. Here, a 3D motion control system is integrated with an ultra-high vacuum (UHV) low-temperature scanning tunnelling microscope (STM). Moreover, we coupled a real-time molecular dynamics (MD) simulation to the motion control system that provides a continuous visual feedback to the operator during atomic manipulation. This allows the operator to become a part of the experiment and to make any adaptable tip trajectory that could be useful for atomic manipulation in three dimensions. The strength of this system is demonstrated by preparing and lifting a monoatomic chain of gold atoms from a Au(111) surface in a well-controlled manner. We have demonstrated the existence of Fabry-Pérot-type electronic oscillations in such a monoatomic chain of gold atoms and determined its phase, which was difficult to ascertain previously. We also show here a new geometric procedure to infer the adatom positions and therefore information about the substrate atoms, which are not easily visible on clean metallic surfaces such as gold. This method enables a new controlled atom manipulation technique, which we will refer to as point contact pushing (PCP) technique.

Towards Controlled Single-Molecule Manipulation Using "Real-Time" Molecular Dynamics Simulation: A GPU Implementation.

Molecular electronics saw its birth with the idea to build electronic circuitry with single molecules as individual components. Even though commercial applications are still modest, it has served an important part in the study of fundamental physics at the scale of single atoms and molecules. It is now a routine procedure in many research groups around the world to connect a single molecule between two metallic leads. What is unknown is the nature of this coupling between the molecule and the leads. We have demonstrated recently (Tewari, 2018, Ph.D. Thesis) our new setup based on a scanning tunneling microscope, which can be used to controllably manipulate single molecules and atomic chains. In this article, we will present the extension of our molecular dynamic simulator attached to this system for the manipulation of single molecules in real time using a graphics processing unit (GPU). This will not only aid in controlled lift-off of single molecules, but will also provide details about changes in the molecular conformations during the manipulation. This information could serve as important input for theoretical models and for bridging the gap between the theory and experiments.

Anomalous Nonlinear Shot Noise at High Voltage Bias.

Since the work of Walter Schottky, it is known that the shot-noise power for a completely uncorrelated set of electrons increases linearly with the time-averaged current. At zero temperature and in the absence of inelastic scattering, the linearity relation between noise power and average current is quite robust, in many cases even for correlated electrons. Through high-bias shot-noise measurements on single Au atom point contacts, we find that the noise power in the high-bias regime shows highly nonlinear behavior even leading to a decrease in shot noise with voltage. We explain this nonlinearity using a model based on quantum interference of electron waves with varying path difference due to scattering from randomly distributed defect sites in the leads, which makes the transmission probability for these electrons both energy and voltage dependent.

Robust procedure for creating and characterizing the atomic structure of scanning tunneling microscope tips.

Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, procedures for controlling the atomic-scale shape of STM tips have not been rigorously justified. Here, we present a method for preparing tips in situ while ensuring the crystalline structure and a reproducibly prepared tip structure up to the second atomic layer. We demonstrate a controlled evolution of such tips starting from undefined tip shapes.

Fast and accurate shot noise measurements on atomic-size junctions in the MHz regime.

Shot noise measurements on atomic and molecular junctions provide rich information about the quantum transport properties of the junctions and on the inelastic scattering events taking place in the process. Dissipation at the nanoscale, a problem of central interest in nano-electronics, can be studied in its most explicit and simplified form. Here, we describe a measurement technique that permits extending previous noise measurements to a much higher frequency range, and to much higher bias voltage range, while maintaining a high accuracy in noise and conductance. We also demonstrate the advantages of having access to the spectral information for diagnostics.